ContaminantDB: Dihydro-alpha-terpineol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:16 UTC

Update Date

2016-11-09 01:15:39 UTC

Accession Number

CHEM017752

Identification

Common Name

Dihydro-alpha-terpineol

Class

Small Molecule

Description

Menthanol is found in citrus. Menthanol is present in lemon and spearmint oil

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(1-Hydroxy-1-methylethyl)-4-methylcyclohexane	HMDB
1-Methyl-4-isopropylcyclohexane-8-ol	HMDB
2-(4-Methylcyclohexyl)-2-propanol	HMDB
a,a,4-Trimethylcyclohexanemethanol, 9ci	HMDB
alpha -Dihydroterpineol	HMDB
alpha,alpha,4-Trimethyl-cis-cyclohexanemethanol	HMDB
alpha,alpha,4-Trimethyl-cyclohexanemethanol	HMDB
alpha,alpha,4-Trimethyl-trans-cyclohexanemethanol	HMDB
alpha,alpha,4-Trimethylcyclohexanemethanol	HMDB
cis-alpha,alpha,4-Trimethylcyclohexanemethanol	HMDB
dihydro-a-Terpineol	HMDB
dihydro-alpha -Terpineol	HMDB
dihydro-alpha-Terpineol	HMDB
dihydro-Terpineol	HMDB
trans-(1)-alpha,alpha,4-Trimethylcyclohexanemethanol	HMDB
trans-2-(4-Methylcyclohexyl)isopropanol	HMDB
trans-alpha,alpha,4-Trimethylcyclohexanemethanol	HMDB
trans-P-Menthan-8-ol	HMDB
1-Methyl-4-isopropylcyclohexan-8-ol	MeSH, HMDB

Chemical Formula

C₁₀H₂₀O

Average Molecular Mass

156.265 g/mol

Monoisotopic Mass

156.151 g/mol

CAS Registry Number

498-81-7

IUPAC Name

2-(4-methylcyclohexyl)propan-2-ol

Traditional Name

2-(4-methylcyclohexyl)propan-2-ol

SMILES

CC1CCC(CC1)C(C)(C)O

InChI Identifier

InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3

InChI Key

UODXCYZDMHPIJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	0.19 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	19.29	ChemAxon
pKa (Strongest Basic)	-0.92	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	1	ChemAxon
Refractivity	47.61 m³·mol⁻¹	ChemAxon
Polarizability	19.61 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-0328cf5b09222f710cb3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01qi-9620000000-55b1d5a76f67f5051e49	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	splash10-052r-1900000000-1280c251635b19021ed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052k-9600000000-77cee19a7027720fcea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9200000000-d9945a1290f2ac0d3129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6069eab4add4d4fdeb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-4900000000-7f7afd1f9b3a65c01617	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9400000000-01d7abacc51972b908d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052b-9400000000-8ca5e8adfdf8a9afa671	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007w-9200000000-0b60d461d0a674c803b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-66eb53d5f1976c251c95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-e2ccc681fac58db6d602	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-4900000000-21c08d7b84fbe1086325	Spectrum