ContaminantDB: DIHYDROCARVYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:00:59 UTC

Update Date

2016-11-09 01:09:31 UTC

Accession Number

CHEM005348

Identification

Common Name

DIHYDROCARVYL ACETATE

Class

Small Molecule

Description

Dihydrocarveol acetate is found in anise. Dihydrocarveol acetate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dihydrocarveol acetic acid	Generator
(-)-Dihydrocarvyl acetate	HMDB
2-Methyl-5-(1-methylethenyl)cyclohexyl acetate	HMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetate	HMDB
5-Isopropenyl-2-methylcyclohexyl acetate	HMDB
8-P-Menthen-2-yl acetate	HMDB
Carhydrine	HMDB
Dihydrocarveyl acetate	HMDB
Dihydrocarvyl acetate	HMDB
FEMA 2380	HMDB
iso-Dihydrocarvyl acetate	HMDB
Isodihydrocarveol, acetate	HMDB
neo-Isodihydrocarveol, acetate	HMDB
P-Menth-8(9)-en-2-yl acetate	HMDB
P-Menth-8-en-2-ol, acetate	HMDB
P-Menth-8-en-2-yl acetate	HMDB
P-Mentha-8-en-2-ol-acetate	HMDB
Tuberyl acetate	HMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Mass

196.286 g/mol

Monoisotopic Mass

196.146 g/mol

CAS Registry Number

20777-49-5

IUPAC Name

2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate

Traditional Name

dihydrocarvyl acetate

SMILES

CC1CCC(CC1OC(C)=O)C(C)=C

InChI Identifier

InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3

InChI Key

TUSIZTVSUSBSQI-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.16 g/L	ALOGPS
logP	3.46	ALOGPS
logP	2.76	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.37 m³·mol⁻¹	ChemAxon
Polarizability	23.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-000x-9300000000-9beb866d9483e92bb89a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0002-1900000000-0a05dddfff8d65051dd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052s-4900000000-5fb6bb7348b393a55bf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-067i-9100000000-facf36cf931cb5c50270	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-1900000000-3e96e81756a8bb940372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-2900000000-2ef85f875545afcb0d97	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9l-6900000000-6b47596f472174553a53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9500000000-0c2b26fed2966b01e575	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0005-9300000000-46fe3e0081c44f6730ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-6a8657dcb350ecaa5fa6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f7a-0900000000-03b42242fe1623f6289d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9400000000-e47136ac50a3a99dac47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-7159802e24744f2f6163	Spectrum