2,3-Dimethylheptane (CED0028977)

Record Information
Version1.0
Creation Date2026-04-06 03:00:08 UTC
Update Date2026-08-25 15:39:18 UTC
SynCED IDCED0028977
Secondary Accession Numbers
  • CHEM115940
Identification
Common Name2,3-Dimethylheptane
ClassSmall Molecule
Description
2,3-Dimethylheptane is an organic compound with the formula C9H20 and an average molecular weight of 128.26 g/mol. 2,3-Dimethylheptane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This substance is found in or released from nine recorded sources. These sources include food contact materials used in food, food processing, and cookware. Additionally, it is associated with electrical and electronic equipment, specifically antennas, electric hearing aids, electric switches, line transmission systems, fixed capacitors and their manufacture, and three other sources. Recorded exposure routes for 2,3-dimethylheptane include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H20
Average Molecular Mass128.259 g/mol
Monoisotopic Mass128.157 g/mol
CAS Registry Number3074-71-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCC(C)C(C)C
InChI IdentifierInChI=1/C9H20/c1-5-6-7-9(4)8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyWBRFDUJXCLCKPX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0773-9100000000-58b9b9ea80e9ce49ad96Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2900000000-c1a034c7e619e5e9e90fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004r-9700000000-e35d300b944715d8ca69Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052o-9000000000-c62a1dda3f5744c10f6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-a367f660946739cd077eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-67f007d67ec5b2c3ec21Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01u9-9500000000-a9ce96f24e965e081981Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5919.0 Log mg/kg [3300:11000]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
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
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
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
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
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
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.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
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
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
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
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000582Aircraft Carriers?Aircraft carriers are large naval vessels that serve as floating airbases, equipped with various systems that utilize synthetic chemicals.Marine, shipping & aquaculturePubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.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
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
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
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
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
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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
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
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
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
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsPubChem
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
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 structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.261 Low confidence
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.237 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.48
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0435
Supporting Reference Compounds
46
E-value
338.333
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
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.2408
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0065
Supporting Reference Compounds
10
E-value
50.9134
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0649
Supporting Reference Compounds
83
E-value
505.008
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.29 Low confidence
Statistical Significance
0.026
Supporting Reference Compounds
42
E-value
202.252
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.276 Low confidence
Statistical Significance
0.1463
Supporting Reference Compounds
89
E-value
1139.32
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.1148
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0242
Supporting Reference Compounds
1
E-value
188.473
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.231 Low confidence
Statistical Significance
0.2225
Supporting Reference Compounds
127
E-value
1731.99
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.25 Low confidence
Statistical Significance
0.3264
Supporting Reference Compounds
258
E-value
2540.84
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.231 Low confidence
Statistical Significance
0.2011
Supporting Reference Compounds
197
E-value
1565.78
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.267 Low confidence
Statistical Significance
0.0896
Supporting Reference Compounds
49
E-value
697.607
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
14
E-value
30.439
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
1
E-value
9.6533
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0135
Supporting Reference Compounds
15
E-value
105.486
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
0.204
Applicability Domain
0.231 Low confidence
Statistical Significance
0.015
Supporting Reference Compounds
21
E-value
117.085
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1346
Supporting Reference Compounds
70
E-value
1047.62
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0252
Supporting Reference Compounds
22
E-value
196.18
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.259 Low confidence
Statistical Significance
0.5128
Supporting Reference Compounds
407
E-value
3992.5
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.231 Low confidence
Statistical Significance
0.482
Supporting Reference Compounds
192
E-value
3752.57
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.29 Low confidence
Statistical Significance
0.0924
Supporting Reference Compounds
34
E-value
719.171
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.226 Low confidence
Statistical Significance
0.0086
Supporting Reference Compounds
15
E-value
66.9503
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.198
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
21
E-value
13.5458
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available