| Common Name |
Dihydroisophorol
| Description |
Dihydroisophorol is a flavouring ingredientDihydroisophorol belongs to the family of Cyclitols and Derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29557 (Dihydroisophorol)
| Synonyms |
| Value |
Source |
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 Formlia |
C9H18O
| Average Molecliar Weight |
142.2386
| Monoisotopic Molecliar Weight |
142.135765198
| IUPAC Name |
3,3,5-trimethylcyclohexan-1-ol
| Traditional Name |
3,3,5-trimethylcyclohexanol
| CAS Registry Number |
116-02-9
| 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 Key |
BRRVXFOKWJKTGG-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
| Kingdom |
Organic compounds
| Super Class |
Organooxygen compounds
| Class |
Alcohols and polyols
| Sub Class |
Secondary alcohols
| Direct Parent |
Cyclohexanols
| Alternative Parents |
Cyclic alcohols and derivatives
Hydrocarbon derivatives
| Substituents |
Cyclohexanol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Flavoring Agent
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.33 mg/mLALOGPS
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 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.85 m3·mol-1ChemAxon
Polarizability17.64 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000708
| KNApSAcK ID |
Not Available
| Chemspider ID |
7997
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29557
| Metagene Link |
HMDB29557
| METLIN ID |
Not Available
| PubChem Compound |
8298
| PDB ID |
Not Available
| ChEBI ID |
59065
Product: SPDP
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 24852131
