3-METHYLPENTANOIC ACID (CED0012820)

Record Information
Version1.0
Creation Date2016-05-19 02:16:36 UTC
Update Date2026-08-23 06:13:06 UTC
SynCED IDCED0012820
Secondary Accession Numbers
  • CHEM006682
Identification
Common Name3-METHYLPENTANOIC ACID
ClassSmall Molecule
Description
3-METHYLPENTANOIC ACID belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C6H12O2 and an average molecular weight of 116.16 g/mol. Industrially, the compound is utilized as a fragrance, as well as a nutrient and flavouring agent. It has been identified in 18 recorded sources across various categories. Within household cleaning and consumer products, it is found in perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and pipe accessories, among three other items. In the sector of electrical and electronic equipment, it is present in antennas, electrodes, fixed capacitors and their manufacture, conductors or conductive bodies characterised by the conductive materials, and electrically stimulated smoking devices. Additionally, the compound is associated with food, food processing and cookware, specifically in the preparation of vinegar, food preservation, fermentation processes for beer, and the preparation of wine or sparkling wine.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Methylbutane-1-carboxylic acidChEBI
3-Ethylbutanoic acidChEBI
3-Methyl-N-valeric acidChEBI
3-Methyl-pentanoic acidChEBI
beta-Methylvaleric acidChEBI
2-Methylbutane-1-carboxylateGenerator
3-EthylbutanoateGenerator
3-Methyl-N-valerateGenerator
3-Methyl-pentanoateGenerator
b-MethylvalerateGenerator
b-Methylvaleric acidGenerator
beta-MethylvalerateGenerator
Β-methylvalerateGenerator
Β-methylvaleric acidGenerator
3-MethylpentanoateGenerator
3-MethylvalerateMeSH
(+/-)-3-methylvaleric acidHMDB
3-Methyl pentanoic acidHMDB
3-Methyl-N-pentanoic acidHMDB
3-Methyl-valeric acidHMDB
3-Methylvaleric acidHMDB
FEMA 3437HMDB
Sec-butylacetic acidHMDB
3-Methyl valerateGenerator
(±)-3-methylpentanoateGenerator
Chemical FormulaC6H12O2
Average Molecular Mass116.158 g/mol
Monoisotopic Mass116.084 g/mol
CAS Registry Number105-43-1
IUPAC Name3-methylpentanoic acid
Traditional Name3-methyl valeric acid
SMILESCCC(C)CC(O)=O
InChI IdentifierInChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyIGIDLTISMCAULB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.8 g/LALOGPS
logP1.82ALOGPS
logP1.65ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)5.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.02 m³·mol⁻¹ChemAxon
Polarizability12.96 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 Spectrumsplash10-03di-9000000000-8a3d878b35fe05000f4bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03di-9000000000-8a3d878b35fe05000f4bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-056u-9000000000-318eb76e353273e5846aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05i0-9200000000-f8ec68e1e91f314d8b0cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-9500000000-059555b2c2a9844af47eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9000000000-58c50fd03739d3c6595bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-3e33c2e5a031e92e9dfbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-6900000000-c98704594b01b1bc0e59Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xr-9500000000-1170333b75340cdf6f09Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-1e3d398ee43f40e78cd9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9200000000-444469e888719ecb98b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-caa8e7677f7261df4babNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-890204fa77b093e8469aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-edfcd1d43506b2018be2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9200000000-ad7fcc5179e68c2e781eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-7aefa5b10dd0712dc0a7Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2037.0 Log mg/kg [1100:3600]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 EffectRelationshipDirectionReference
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 managementNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
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 & cookwareNot Available
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 & cookwareNot Available
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 & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
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 productsNot Available
CEDs000568Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.Household cleaning & consumer productsNot Available
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 productsNot Available
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 processingNot Available
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 processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
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 processingNot Available
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 & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glutamate transporter homolog structureClick to view 3D structureGlutamate transporter homologO59010Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)Predicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.375
Statistical Significance
2.90e-04
Supporting Reference Compounds
3
E-value
2.25763
SPRY domain-containing SOCS box protein 2 structureClick to view 3D structureSPRY domain-containing SOCS box protein 2Q99619HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.295 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
1
E-value
20.8636
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.308
Statistical Significance
0.0173
Supporting Reference Compounds
197
E-value
134.368
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.308
Statistical Significance
0.0225
Supporting Reference Compounds
127
E-value
175.161
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.308
Statistical Significance
0.0194
Supporting Reference Compounds
89
E-value
151.027
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.27 Low confidence
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.265 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.286 Low confidence
Statistical Significance
9.50e-04
Supporting Reference Compounds
31
E-value
7.39568
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
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.308
Statistical Significance
0.0762
Supporting Reference Compounds
192
E-value
593.367
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
0.255
Applicability Domain
0.308
Statistical Significance
0.0045
Supporting Reference Compounds
21
E-value
35.4214
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
3.40e-04
Supporting Reference Compounds
1
E-value
2.64687
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.269 Low confidence
Statistical Significance
1.00e-03
Supporting Reference Compounds
4
E-value
7.78492
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.308
Statistical Significance
0.0344
Supporting Reference Compounds
56
E-value
267.723
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.308
Statistical Significance
0.1033
Supporting Reference Compounds
149
E-value
803.871
Click to view 3D structureDihydroxyacetone phosphate acyltransferaseO15228HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0037
Supporting Reference Compounds
1
E-value
29.1935
Click to view 3D structureGlutamate--cysteine ligase catalytic subunitP48506HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.243 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
1
E-value
5.99439
Glutamyl aminopeptidase structureClick to view 3D structureGlutamyl aminopeptidaseQ07075HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
8
E-value
18.2946
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
25
E-value
9.34191
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.24 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
1
E-value
1.86838
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.308
Statistical Significance
2.10e-04
Supporting Reference Compounds
9
E-value
1.63483
Click to view 3D structureMast cell carboxypeptidase AP15088HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.281 Low confidence
Statistical Significance
0.0114
Supporting Reference Compounds
2
E-value
88.826
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0128
Supporting Reference Compounds
35
E-value
99.647
Click to view 3D structureRibonucleoside-diphosphate reductase large subunitP08543Herpes simplex virus (type 1 / strain 17)Predicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.236 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.6726
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.25 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
14
E-value
5.99439
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0033774
FooDB IDFDB012545
Phenol Explorer IDNot Available
KNApSAcK IDC00017925
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7469
ChEBI ID166883
PubChem Compound ID7755
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available