Record Information
Version1.0
Creation date2010-04-08 22:06:22 UTC
Update date2019-11-26 03:00:10 UTC
Primary IDFDB004722
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylcyclohexane
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 .
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Cyclohexane, methyl-biospider
Cyclohexylmethanebiospider
Hexahydrotoluenebiospider
Hexahydroxytoluenebiospider
Methylcyclohexanebiospider
Metylocykloheksanbiospider
Sextone bbiospider
Toluene hexahydridebiospider
Toluene, hexahydro-biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H14
IUPAC namemethylcyclohexane
InChI IdentifierInChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChI KeyUAEPNZWRGJTJPN-UHFFFAOYSA-N
Isomeric SMILESCC1CCCCC1
Average Molecular Weight98.1861
Monoisotopic Molecular Weight98.109550448
Classification
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
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateliquid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point-126.6 oC
Boiling PointNot Available
Experimental Water Solubility0.014 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP3.61HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSMethylcyclohexane, non-derivatized, GC-MS Spectrumsplash10-053r-9000000000-88370d240d0d0b493ed6Spectrum
GC-MSMethylcyclohexane, non-derivatized, GC-MS Spectrumsplash10-0a5c-9000000000-c6881e4acb08e32a7f47Spectrum
GC-MSMethylcyclohexane, non-derivatized, GC-MS Spectrumsplash10-0a5c-9000000000-0697900a2fd1ebf8a9aaSpectrum
GC-MSMethylcyclohexane, non-derivatized, GC-MS Spectrumsplash10-053r-9000000000-1d6fe03d5b8dd455886eSpectrum
GC-MSMethylcyclohexane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-e4f4d3639f927ed511c3Spectrum
Predicted GC-MSMethylcyclohexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a5c-9000000000-2aab84eafc76e5dc4c6eSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9e950bc6a5b1acdb09c5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-982e564c58fd1e595c0eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-63b43147e758595047e7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-062d71d2a7bc6e9c972dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-062d71d2a7bc6e9c972dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9000000000-f9787ebcdb10196ccffcSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7962
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDMETHYL-CYCLOHEXANE
BIGG IDNot Available
KNApSAcK IDC00035853
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.