ContaminantDB: 3,3,5-TRIMETHYLCYCLOHEXANOL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:29:40 UTC

Update Date

2016-11-09 01:13:39 UTC

Accession Number

CHEM007735

Identification

Common Name

3,3,5-TRIMETHYLCYCLOHEXANOL

Class

Small Molecule

Description

A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₉H₁₈O

Average Molecular Mass

142.239 g/mol

Monoisotopic Mass

142.136 g/mol

CAS Registry Number

116-02-9

IUPAC Name

3,3,5-trimethylcyclohexan-1-ol

Traditional Name

3,3,5-trimethylcyclohexanol

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

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9300000000-244f20d79cae6e7e51b3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9300000000-244f20d79cae6e7e51b3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-9300000000-d7f74ae639a6d7f7fe0d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006t-9700000000-98677d3381cb7d575de1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0900000000-1b18235f590ccbf61da2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-3900000000-9026fc236779085d8ccf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nb-9200000000-8c94db27037d76dff113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-524e1240924affa73e1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-ea27540a52f91b77ca9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9700000000-f11d1ab2b3606dbc2527	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-9400000000-a2c3605f4c1480924a6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-2d34cfe7f27ebee54314	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0apl-9000000000-6b72ba755ce195c7f0a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-31a4c0b614cfbc7c3156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-3962cd1a6f44a7191826	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-1bd0f7af6c59ba043f8e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0029557

FooDB ID

FDB000708

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7997

ChEBI ID

59065

PubChem Compound ID

8298

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=3768035

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6681959

3. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3,3,5-TRIMETHYLCYCLOHEXANOL (CHEM007735)

Structure for CHEM007735: 3,3,5-TRIMETHYLCYCLOHEXANOL