Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2015-07-20 23:37:01 UTC
Primary IDFDB017257
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCarvyl propionate
DescriptionFlavouring ingredient with a sweet, fruity, minty taste
CAS Number97-45-0
Structure
Thumb
Synonyms
SynonymSource
2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoic acidGenerator
2-Methyl-5-(1-methylethenyl)-2-cyclohexenyl propanoateHMDB
5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionateHMDB
Carveol propionateHMDB
FEMA 2251HMDB
p-Mentha-1(6),8-dien-2-yl propionateHMDB
p-Mentha-6,8-dien-2-ol, propionateHMDB
p-Mentha-6,8-dien-2-yl propionateHMDB
Carvyl propionatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP4.13ALOGPS
logP3.13ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity61.77 m³·mol⁻¹ChemAxon
Polarizability24.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H20O2
IUPAC name2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate
InChI IdentifierInChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
InChI KeyDFVXNZOMAOGTBL-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC1CC(CC=C1C)C(C)=C
Average Molecular Weight208.2967
Monoisotopic Molecular Weight208.146329884
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.96%; H 9.68%; O 15.36%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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9400000000-79a6d0ea4ebd40345e30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6u-9400000000-79a6d0ea4ebd40345e30View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0553-9500000000-b0ddbe198692b9662a61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-6970000000-bf15d6d512f316e2143eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9700000000-96eb6f792a5e655c6fecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvi-9200000000-accfed4565f0c0a6a240View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1590000000-22107eb11eb3da001536View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-4920000000-a0ebc4755cbb805018f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbi-6900000000-b994bca3c26e57fd37b1View in MoNA
ChemSpider ID7059
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7336
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38047
CRC / DFC (Dictionary of Food Compounds) IDJXJ97-Y:KWT32-D
EAFUS ID554
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1014731
SuperScent ID7336
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
minty
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  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