Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2019-11-26 03:14:33 UTC
Primary IDFDB017256
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarvyl acetate
DescriptionCarvyl acetate, also known as fema 2250, 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. Carvyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number97-42-7
Structure
Thumb
Synonyms
SynonymSource
Carvyl acetic acidGenerator
1-p-Mentha-6(8,9)-dien-2-yl acetateHMDB
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetateHMDB
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetateHMDB
2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl acetateHMDB
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetateHMDB
5-Isopropenyl-2-methylcyclohex-2-en-1-yl acetateHMDB
6-Acetoxy-p-menta-1,8-dieneHMDB
Carveol acetateHMDB
FEMA 2250HMDB
p-Mentha-1(6),8-dien-2-yl acetateHMDB
p-Mentha-6,8-dien-2-ol, acetateHMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetic acidGenerator
5-isopropenyl-2-methylcyclohex-2-en-1-yl acetatebiospider
Carvyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP3.63ALOGPS
logP2.43ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.15 m³·mol⁻¹ChemAxon
Polarizability22.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H18O2
IUPAC name2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate
InChI IdentifierInChI=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 KeyYTHRBOFHFYZBRJ-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OC1CC(CC=C1C)C(C)=C
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.19%; H 9.34%; O 16.47%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-9600000000-09243828e18aa41e0857JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-72048022935d06795db5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7a-4900000000-96b0d2fa5261b994e15dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9200000000-b5f95b7ac1c0802136b2JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f6x-1900000000-a349e46456c32b928cddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-2900000000-2e37cdade8742dccbd7bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k9l-5900000000-7d5a204ab34a0f65036bJSpectraViewer
ChemSpider ID7058
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7335
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38046
CRC / DFC (Dictionary of Food Compounds) IDJXJ97-Y:KWT14-Z
EAFUS ID552
Dr. Duke IDCARVYL-ACETATE|CARVEOL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID97-42-7
GoodScent IDrw1005041
SuperScent ID7335
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spearmint
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
minty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).