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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:08 UTC
Update Date2019-07-23 06:04:22 UTC
HMDB IDHMDB0029557
Secondary Accession Numbers
  • HMDB29557
Metabolite Identification
Common NameDihydroisophorol
DescriptionDihydroisophorol is a flavouring ingredien
Structure
Data?1563861862
Synonyms
ValueSource
3,3,5-Trimethyl-1-cyclohexanolChEBI
HomomentholChEBI
1-Methyl-3-dimethylcyclohexanol-5HMDB
3,3,5-Trimethyl-(1R,5S)-rel-cyclohexanolHMDB
3,3,5-Trimethyl-cis-cyclohexanolHMDB
3,3,5-Trimethyl-cyclohexanolHMDB
3,3,5-Trimethyl-trans-cyclohexanolHMDB
3,3,5-Trimethylcyclohexanol (c,t)HMDB
3,3,5-Trimethylcyclohexanol,camp tHMDB
3,5,5-TrimethylcyclohexanolHMDB
cis-3,3,5-TrimethylcyclohexanolHMDB
CyclonolHMDB
dihydro-IsophorolHMDB
FEMA 3962HMDB
TMCHMDB
trans-3,3,5-TrimethylcyclohexanolHMDB
trans-3,5,5-Trimethylcyclohexan-1-olHMDB
TrimethylcyclohexanolHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Name3,3,5-trimethylcyclohexan-1-ol
Traditional Name3,3,5-trimethylcyclohexanol
CAS Registry Number116-02-9
SMILES
CC1CC(O)CC(C)(C)C1
InChI Identifier
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
InChI KeyBRRVXFOKWJKTGG-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
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

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 Solubility1.33 g/LALOGPS
logP2.86ALOGPS
logP2.15ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)18.96ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.85 m³·mol⁻¹ChemAxon
Polarizability17.64 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9300000000-244f20d79cae6e7e51b3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9300000000-244f20d79cae6e7e51b3JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9300000000-d7f74ae639a6d7f7fe0dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006t-9700000000-98677d3381cb7d575de1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-1b18235f590ccbf61da2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-3900000000-9026fc236779085d8ccfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nb-9200000000-8c94db27037d76dff113JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-524e1240924affa73e1fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-ea27540a52f91b77ca9fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9700000000-f11d1ab2b3606dbc2527JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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
FoodDB IDFDB000708
KNApSAcK IDNot Available
Chemspider ID7997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8298
PDB IDNot Available
ChEBI ID59065
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.. .