Showing Compound Dihydroisophorol (FDB000708)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:41 UTC

Update date

2015-07-20 21:33:26 UTC

Primary ID

FDB000708

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Dihydroisophorol

Description

Dihydroisophorol, also known as homomenthol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Dihydroisophorol is a cool, mentholic, and mint tasting compound. Based on a literature review very few articles have been published on Dihydroisophorol.

CAS Number

116-02-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3,3,5-Trimethyl-1-cyclohexanol	ChEBI
Homomenthol	ChEBI
1-Methyl-3-dimethylcyclohexanol-5	HMDB
3,3,5-Trimethyl-(1R,5S)-rel-cyclohexanol	HMDB
3,3,5-Trimethyl-cis-cyclohexanol	HMDB
3,3,5-Trimethyl-cyclohexanol	HMDB
3,3,5-Trimethyl-trans-cyclohexanol	HMDB
3,3,5-Trimethylcyclohexanol (c,t)	HMDB
3,3,5-Trimethylcyclohexanol,camp t	HMDB
3,5,5-Trimethylcyclohexanol	HMDB
cis-3,3,5-Trimethylcyclohexanol	HMDB
Cyclonol	HMDB
dihydro-Isophorol	HMDB
FEMA 3962	HMDB
TMC	HMDB
trans-3,3,5-Trimethylcyclohexanol	HMDB
trans-3,5,5-Trimethylcyclohexan-1-ol	HMDB
Trimethylcyclohexanol	HMDB
Dihydroisophorol	ChEBI
3,3,5-Trimethylcyclohexanol, (cis)-isomer	MeSH
3,3,5-Trimethylcyclohexanol, (trans)-isomer	MeSH
3,3,5-Trimethylcyclohexanol,c&t	biospider
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
Isophorol, dihydro-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.33 g/L	ALOGPS
logP	2.86	ALOGPS
logP	2.15	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.85 m³·mol⁻¹	ChemAxon
Polarizability	17.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18O

IUPAC name

3,3,5-trimethylcyclohexan-1-ol

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

Isomeric SMILES

CC1CC(O)CC(C)(C)C1

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

Classification

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Cyclohexanol
Cyclic alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:59065 )
cyclohexanols (CHEBI:59065 )

Ontology

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	C 76.00%; H 12.75%; O 11.25%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Dihydroisophorol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9300000000-244f20d79cae6e7e51b3	Spectrum
GC-MS	Dihydroisophorol, non-derivatized, GC-MS Spectrum	splash10-0a4i-9300000000-244f20d79cae6e7e51b3	Spectrum
Predicted GC-MS	Dihydroisophorol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-005a-9300000000-d7f74ae639a6d7f7fe0d	Spectrum
Predicted GC-MS	Dihydroisophorol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006t-9700000000-98677d3381cb7d575de1	Spectrum
Predicted GC-MS	Dihydroisophorol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-1b18235f590ccbf61da2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-3900000000-9026fc236779085d8ccf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nb-9200000000-8c94db27037d76dff113	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-524e1240924affa73e1f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-ea27540a52f91b77ca9f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9700000000-f11d1ab2b3606dbc2527	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-9400000000-a2c3605f4c1480924a6d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-2d34cfe7f27ebee54314	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-6b72ba755ce195c7f0a9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-31a4c0b614cfbc7c3156	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-3962cd1a6f44a7191826	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-1bd0f7af6c59ba043f8e	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7997

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8298

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB29557

CRC / DFC (Dictionary of Food Compounds) ID

BFS88-J:BFS88-J

EAFUS ID

3743

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1023671

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cool	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mentholic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Dihydroisophorol (FDB000708)

Structure for FDB000708 (Dihydroisophorol)