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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:56 UTC
Update Date2019-07-23 06:08:58 UTC
HMDB IDHMDB0031538
Secondary Accession Numbers
  • HMDB31538
Metabolite Identification
Common Name3-Methylcyclohexanol
Description3-Methylcyclohexanol, also known as hexahydro-m-cresol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. 3-Methylcyclohexanol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-Methylcyclohexanol has been detected, but not quantified in, fats and oils and herbs and spices. This could make 3-methylcyclohexanol a potential biomarker for the consumption of these foods.
Structure
Data?1563862138
Synonyms
ValueSource
3-Methyl-cis-cyclohexanolHMDB
3-Methyl-cyclohexanolHMDB
3-Methyl-trans-cyclohexanolHMDB
3-Methylcyclohexanol, mixed isomersHMDB
3-Methylcyclohexanol, mixture OF cis and transHMDB
3-Methylcyclohexanol,camp tHMDB
cis-3-METHYLCYCLOHEXANOLHMDB
Hexahydro-m-cresolHMDB
m-Methyl-cyclohexanolHMDB
m-MethylcyclohexanolHMDB
trans-3-METHYLCYCLOHEXANOLHMDB
3-Methylcyclohexanol, (1R-cis)-isomerMeSH
3-Methylcyclohexanol, (1R-trans)-isomerMeSH
3-Methylcyclohexanol, trans-isomerMeSH
3-Methylcyclohexanol, cis-isomerMeSH
3-Methylcyclohexanol, (trans-(+-))-isomerMeSH
3-Methylcyclohexanol, (cis-(+-))-isomerMeSH
3-Methylcyclohexanol, (1S-cis)-isomerMeSH
3-MethylcyclohexanolMeSH
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name3-methylcyclohexan-1-ol
Traditional Name3-methylcyclohexanol
CAS Registry Number591-23-1
SMILES
CC1CCCC(O)C1
InChI Identifier
InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3
InChI KeyHTSABYAWKQAHBT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.84 g/LALOGPS
logP1.88ALOGPS
logP1.57ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.41ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.82 m³·mol⁻¹ChemAxon
Polarizability13.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05iv-9000000000-c2d4227ff7454ab5340aSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-05iv-9000000000-c2d4227ff7454ab5340aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-a120461f89642c02ba29Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-9500000000-64343c19a37514c34578Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-91d3786e9f7897244a45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9200000000-1a25e531a3d750443f38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-63aab13bba5928d6660cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-9600000000-91d3786e9f7897244a45Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9200000000-1a25e531a3d750443f38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-63aab13bba5928d6660cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-2054130a78217bf9563dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-7247039e24817951fdd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ed-9100000000-f42172640ff5a3449850Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-2054130a78217bf9563dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-7247039e24817951fdd7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ed-9100000000-f42172640ff5a3449850Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008146
KNApSAcK IDNot Available
Chemspider ID11078
KEGG Compound IDNot Available
BioCyc IDCPD-10086
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11566
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .