METHYL BUTYRATE (CED0007039)

Record Information
Version1.0
Creation Date2016-05-19 02:14:57 UTC
Update Date2026-04-17 18:02:00 UTC
SynCED IDCED0007039
Secondary Accession Numbers
  • CHEM006537
Identification
Common NameMETHYL BUTYRATE
ClassSmall Molecule
Description
METHYL BUTYRATE belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C5H10O2 and an average molecular weight of 102.13 g/mol. In industrial applications, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. The compound is associated with 29 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, electric switches, electric hearing aids, adjustable resistors, and electrically stimulated smoking devices, among seven other sources. In household cleaning and consumer products, it is present in bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and five additional sources. Regarding food, food processing, and cookware, it is linked to food contact materials, the preparation of vinegar, the preparation of wort, fermentation processes for beer, and the preparation of wine or sparkling wine, among two other sources. Exposure to METHYL BUTYRATE can occur through touch, oral ingestion, or inhalation. In the context of plastics, the compound is released in ethylene-vinyl acetate, while evidence regarding its presence in poly(methyl methacrylate) remains inconclusive.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Methyl butyric acidGenerator
Butanoic acid, methyl esterHMDB
Butyric acid, methyl esterHMDB
Methyl butanoateHMDB
Methyl ester OF butanoic acidHMDB
Methyl N-butanoateHMDB
Methyl N-butyrateHMDB
N-Butyric acid methyl esterHMDB
Methyl butanoic acidGenerator
Chemical FormulaC5H10O2
Average Molecular Mass102.132 g/mol
Monoisotopic Mass102.068 g/mol
CAS Registry Number623-42-7
IUPAC Namemethyl butanoate
Traditional Namemethyl butyrate
SMILESCCCC(=O)OC
InChI IdentifierInChI=1S/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChI KeyUUIQMZJEGPQKFD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic Effects
  • fruity odour ?
  • aromatic odour ?
  • pleasant aroma odour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility28.2 g/LALOGPS
logP1.22ALOGPS
logP1.07ChemAxon
logS-0.56ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity26.64 m³·mol⁻¹ChemAxon
Polarizability11.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-00dl-9000000000-b0683e7f6a55b4e40d11Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006x-9000000000-baf5efad57ba73b6f451Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-9000000000-8a7acd9e42c22517c60dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dl-9000000000-ba948fad382703d250d8Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dl-9000000000-b0683e7f6a55b4e40d11Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006x-9000000000-baf5efad57ba73b6f451Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-9000000000-8a7acd9e42c22517c60dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dl-9000000000-ba948fad382703d250d8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002f-9000000000-222b7c045b577f2de54bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-9500000000-037f1e696a0e37e25696Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uk9-9300000000-e1a18db6742d2c6fc57dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-9000000000-17e524f7ae5882020915Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-5900000000-5bf8de569c9c932dd360Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-9600000000-322a87e75805219758f2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-b99fba8bb3d3a454fe41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-8900000000-44a688d05a923b3b1d26Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9100000000-581fb70c165748979781Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-3624a09d033098478f32Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-9100000000-071022110539e0c3f4c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-147347d09fa84acbae27Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-401bbcf7e51a6745202dNot AvailableView Spectrum
MSMS Spectrumsplash10-006x-9000000000-122de4bce74db46c6894Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6383.0 Log mg/kg [3600:11000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000490Personal care & cosmeticsNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentPubChem
CEDs000536Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwarePubChem
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000566Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.Household cleaning & consumer productsPubChem
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsPubChem
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsPubChem
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000663Sanitary Equipment?Sanitary equipment, including toilets, sinks, and drainage systems, can serve as conduits for synthetic chemical contamination.Wastewater, sanitation & biosolidsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000694Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.Food, food processing & cookwarePubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs01144FoodFood, food processing & cookwarePMC8805862
CEDs01198HoneyFood, food processing & cookwarePMC10379421
CEDs01392PorkFood, food processing & cookwarePMC6475761 , PMC6475761
CEDs01776Jujube HoneyFood, food processing & cookwarePMC10379421 , PMC10379421
CEDs02851CosmeticPersonal care & cosmeticsPMC8805862
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.4
Applicability Domain
0.4
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.32
Statistical Significance
0.0025
Supporting Reference Compounds
21
E-value
19.1509
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.32
Statistical Significance
0.0123
Supporting Reference Compounds
197
E-value
96.1438
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.32
Statistical Significance
0.0161
Supporting Reference Compounds
127
E-value
125.259
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.32
Statistical Significance
0.0165
Supporting Reference Compounds
89
E-value
128.14
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.32
Statistical Significance
0.0468
Supporting Reference Compounds
149
E-value
364.023
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.48
Statistical Significance
0.0374
Supporting Reference Compounds
172
E-value
291.078
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.25202
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.32
Statistical Significance
0.0615
Supporting Reference Compounds
192
E-value
478.539
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0041
Supporting Reference Compounds
35
E-value
31.6068
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.29 Low confidence
Statistical Significance
0.015
Supporting Reference Compounds
83
E-value
116.93
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0508
Supporting Reference Compounds
106
E-value
395.396
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
0.0057
Supporting Reference Compounds
1
E-value
44.6076
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.258 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
2
E-value
1.71268
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.32
Statistical Significance
0.0026
Supporting Reference Compounds
15
E-value
20.3186
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.286 Low confidence
Statistical Significance
5.20e-04
Supporting Reference Compounds
14
E-value
4.04816
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0895
Supporting Reference Compounds
200
E-value
696.906
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.29 Low confidence
Statistical Significance
0.077
Supporting Reference Compounds
175
E-value
599.283
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0486
Supporting Reference Compounds
102
E-value
378.659
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.294 Low confidence
Statistical Significance
8.80e-04
Supporting Reference Compounds
2
E-value
6.85073
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
9.10e-04
Supporting Reference Compounds
1
E-value
7.08428
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.278 Low confidence
Statistical Significance
0.1759
Supporting Reference Compounds
472
E-value
1369.06
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0054
Supporting Reference Compounds
40
E-value
42.1164
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
17.6718
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.32
Statistical Significance
0.0051
Supporting Reference Compounds
19
E-value
39.7031
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033890
FooDB IDFDB012084
Phenol Explorer IDNot Available
KNApSAcK IDC00050481
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethyl butyrate
Chemspider ID11680
ChEBI IDNot Available
PubChem Compound ID12180
Kegg Compound IDNot Available
YMDB IDYMDB01743
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available