Record Information
Version1.0
Creation date2010-04-08 22:07:57 UTC
Update date2020-02-24 19:10:50 UTC
Primary IDFDB008152
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylcyclopentane
DescriptionMethylcyclopentane, also known as methylpentamethylene, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Methylcyclopentane has been detected, but not quantified in, celeriacs (Apium graveolens var. rapaceum) and celery stalks (Apium graveolens var. dulce). This could make methylcyclopentane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methylcyclopentane.
CAS Number96-37-7
Structure
Thumb
Synonyms
SynonymSource
Methyl cyclopentaneChEBI
Methyl-cyclopentaneChEBI
MethylpentamethyleneChEBI
Cyclopentane, methyl-biospider
Methylcyclopentane [UN2298] [Flammable liquid]biospider
Predicted Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP3.15ALOGPS
logP2.51ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity27.55 m³·mol⁻¹ChemAxon
Polarizability11.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H12
IUPAC namemethylcyclopentane
InChI IdentifierInChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
InChI KeyGDOPTJXRTPNYNR-UHFFFAOYSA-N
Isomeric SMILESCC1CCCC1
Average Molecular Weight84.1595
Monoisotopic Molecular Weight84.093900384
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 DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 85.63%; H 14.37%DFC
Melting PointFp -139.8°DFC
Boiling PointBp 72-72.2°DFC
Experimental Water SolubilityNot Available
Experimental logP3.37HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd214 0.75DFC
Refractive Indexn21D 1.4088DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-e94ad8098b4b70c9d748Spectrum
GC-MSMethylcyclopentane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-f36947d92a09565016adSpectrum
GC-MSMethylcyclopentane, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-89652fbd27509594b619Spectrum
GC-MSMethylcyclopentane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-f36947d92a09565016adSpectrum
GC-MSMethylcyclopentane, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-89652fbd27509594b619Spectrum
Predicted GC-MSMethylcyclopentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-069u-9000000000-f20228dae0dda76bc567Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-32d4c2667ea3fb16d0dfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-d818a8aa9bf254dadac5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-df6a147e653036178f26Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-6d1754df5318b34cabe2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-6d1754df5318b34cabe2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-9000000000-f8ed5bb4f934bc89073fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-9000000000-79a23acab097b8c24d75Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-deb6f40b714e47a3d132Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-87fe95b8405e28cf90fcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-1fe2685b7f3004ca04a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-386a19febdb8857d4e22Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-bea98e26b5e568f76238Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider ID7024
ChEMBL IDCHEMBL30940
KEGG Compound IDNot Available
Pubchem Compound ID7296
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31542
CRC / DFC (Dictionary of Food Compounds) IDDCR54-S:DCR54-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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