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Record Information
Version1.0
Creation Date2016-05-19 03:01:20 UTC
Update Date2016-11-09 01:13:57 UTC
Accession NumberCHEM009257
Identification
Common Name1-Methylcyclohexane
ClassSmall Molecule
DescriptionMethylcyclohexane is a member of the class of compounds known as cycloalkanes. Cycloalkanes are saturated monocyclic hydrocarbons (with or without side chains). Thus, methylcyclohexane is considered to be a hydrocarbon lipid molecule. Methylcyclohexane can be found in garden tomato (variety) and papaya, which makes methylcyclohexane a potential biomarker for the consumption of these food products. Methylcyclohexane is an organic compound with the molecular formula is CH3C6H11. Classified as saturated hydrocarbon, it is a colourless liquid with a faint odor. Methylcyclohexane is used as a solvent. It is mainly converted in naphtha reformers to toluene .
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H14
Average Molecular Mass98.186 g/mol
Monoisotopic Mass98.110 g/mol
CAS Registry Number108-87-2
IUPAC Namemethylcyclohexane
Traditional Namemethylcyclohexane
SMILESCC1CCCCC1
InChI IdentifierInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI KeyUAEPNZWRGJTJPN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.013 g/LALOGPS
logP3.9ALOGPS
logP2.95ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.15 m³·mol⁻¹ChemAxon
Polarizability13.03 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-88370d240d0d0b493ed6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-c6881e4acb08e32a7f47Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a5c-9000000000-0697900a2fd1ebf8a9aaSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-1d6fe03d5b8dd455886eSpectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9000000000-e4f4d3639f927ed511c3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-9000000000-2aab84eafc76e5dc4c6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9e950bc6a5b1acdb09c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-982e564c58fd1e595c0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-63b43147e758595047e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-062d71d2a7bc6e9c972dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-062d71d2a7bc6e9c972dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9000000000-f9787ebcdb10196ccffcSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0062136
FooDB IDFDB004722
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMethylcyclohexane
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID7962
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available