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Record Information
Version3.6
Creation Date2012-12-06 16:20:47 UTC
Update Date2016-02-11 07:50:46 UTC
HMDB IDHMDB59693
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Methylcyclohexanol
DescriptionMethylenecyclohexane is a very useful compound in organic syntheses. It can be produced by a Wittig reaction or a Tebbe reaction from cyclohexanone, or as a side product of the dehydration of 2-methylcyclohexanol into 1-methylcyclohexene. (Wikipedia)
Structure
Thumb
SynonymsNot Available
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name1-methylcyclohexan-1-ol
Traditional Namemethylcyclohexanol
CAS Registry NumberNot Available
SMILES
CC1(O)CCCCC1
InChI Identifier
InChI=1S/C7H14O/c1-7(8)5-3-2-4-6-7/h8H,2-6H2,1H3
InChI KeyInChIKey=VTBOTOBFGSVRMA-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassAlcohols and polyols
Sub ClassSecondary alcohols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected but not Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.6 mg/mLALOGPS
logP1.81ALOGPS
logP1.56ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)19.04ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.91 m3·mol-1ChemAxon
Polarizability13.69 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot ApplicableAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11063
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB59693
Metagene LinkHMDB59693
METLIN IDNot Available
PubChem Compound11550
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available