ContaminantDB: CARVYL ACETATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:57:30 UTC

Update Date

2016-11-09 01:09:28 UTC

Accession Number

CHEM005034

Identification

Common Name

CARVYL ACETATE

Class

Small Molecule

Description

Carvyl acetate is found in caraway. Carvyl acetate is a flavouring ingredient.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Carvyl acetic acid	Generator
1-P-Mentha-6(8,9)-dien-2-yl acetate	HMDB
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate	HMDB
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate	HMDB
2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl acetate	HMDB
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate	HMDB
5-Isopropenyl-2-methylcyclohex-2-en-1-yl acetate	HMDB
6-Acetoxy-P-menta-1,8-diene	HMDB
Carveol acetate	HMDB
FEMA 2250	HMDB
P-Mentha-1(6),8-dien-2-yl acetate	HMDB
P-Mentha-6,8-dien-2-ol, acetate	HMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetic acid	Generator

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Mass

194.270 g/mol

Monoisotopic Mass

194.131 g/mol

CAS Registry Number

97-42-7

IUPAC Name

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

Traditional Name

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

SMILES

CC(=O)OC1CC(CC=C1C)C(C)=C

InChI Identifier

InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3

InChI Key

YTHRBOFHFYZBRJ-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	0.38 g/L	ALOGPS
logP	3.63	ALOGPS
logP	2.43	ChemAxon
logS	-2.7	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	57.15 m³·mol⁻¹	ChemAxon
Polarizability	22.5 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	splash10-000l-9600000000-09243828e18aa41e0857	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	splash10-0002-1900000000-72048022935d06795db5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7a-4900000000-96b0d2fa5261b994e15d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9200000000-b5f95b7ac1c0802136b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-1900000000-a349e46456c32b928cdd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-2900000000-2e37cdade8742dccbd7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9l-5900000000-7d5a204ab34a0f65036b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000b-4900000000-74644adc674fcdd2e2d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0017-9700000000-6e51e856dc751a7f27de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-719c0e6361f4ae486958	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k96-3900000000-78b1ea6b982231cc92b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-f85ed24e5b80b4d28e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9300000000-eacfac41e8ab4441d467	Spectrum