Record Information
Version1.0
Creation date2010-04-08 22:04:41 UTC
Update date2015-07-20 21:33:26 UTC
Primary IDFDB000708
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDihydroisophorol
DescriptionDihydroisophorol, also known as homomenthol or cyclonol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Dihydroisophorol is an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydroisophorol is a cool, mentholic, and mint tasting compound.
CAS Number116-02-9
Structure
Thumb
Synonyms
SynonymSource
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
DihydroisophorolChEBI
3,3,5-Trimethylcyclohexanol, (cis)-isomerMeSH
3,3,5-Trimethylcyclohexanol, (trans)-isomerMeSH
3,3,5-Trimethylcyclohexanol,c&tbiospider
Cyclohexanol, 3,3,5-trimethyl-biospider
Cyclohexanol, 3,3,5-trimethyl-, (1R,5S)-rel-biospider
Cyclohexanol, 3,3,5-trimethyl-, cis-biospider
Cyclohexanol, 3,3,5-trimethyl-, trans-biospider
dihydro-IsophorolHMDB
Isophorol, dihydro-biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O
IUPAC name3,3,5-trimethylcyclohexan-1-ol
InChI IdentifierInChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
InChI KeyBRRVXFOKWJKTGG-UHFFFAOYSA-N
Isomeric SMILESCC1CC(O)CC(C)(C)C1
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
Classification
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

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 76.00%; H 12.75%; O 11.25%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006t-9700000000-98677d3381cb7d575de1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-1b18235f590ccbf61da2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-3900000000-9026fc236779085d8ccfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nb-9200000000-8c94db27037d76dff113JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-524e1240924affa73e1fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-ea27540a52f91b77ca9fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9700000000-f11d1ab2b3606dbc2527JSpectraViewer
ChemSpider ID7997
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8298
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29557
CRC / DFC (Dictionary of Food Compounds) IDBFS88-J:BFS88-J
EAFUS ID3743
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023671
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
Flavours
FlavorCitations
mint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cool
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mentholic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference