Record Information
Version1.0
Creation date2010-04-08 22:15:34 UTC
Update date2018-05-29 01:50:14 UTC
Primary IDFDB021237
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCinnamyl isovalerate
DescriptionIt is used in food flavouring
CAS Number140-27-2
Structure
Thumb
Synonyms
SynonymSource
Cinnamyl isovaleric acidGenerator
(2E)-3-Phenyl-2-propenyl 3-methylbutanoateHMDB
3-Methylbutanoic acid 3-phenyl-2-propenyl esterHMDB
3-Phenyl-2-propenyl 3-methylbutanoateHMDB
3-Phenylallyl 3-methylbutanoateHMDB
3-Phenylallyl isovalerateHMDB
Butanoic acid, 3-methyl-, 3-phenyl-2-propen-1-yl esterHMDB
Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl esterHMDB
Cinnamyl 3-methyl butyrateHMDB
Cinnamyl 3-methylbutanoateHMDB
Cinnamyl isovalerianateHMDB
FEMA 2302HMDB
Isovaleric acid, cinnamyl esterHMDB
Isovaleric acid, cinnamyl ester (6ci,7ci,8ci)HMDB
trans-Cinnamyl isovalerateHMDB
(2Z)-3-Phenylprop-2-en-1-yl 3-methylbutanoic acidGenerator
Cinnamyl isovalerateMeSH
Isovaleric acid, cinnamyl ester (6CI,7CI,8CI)biospider
Trans-cinnamyl isovaleratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.31ALOGPS
logP3.69ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.12 m³·mol⁻¹ChemAxon
Polarizability25.39 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H18O2
IUPAC name(2Z)-3-phenylprop-2-en-1-yl 3-methylbutanoate
InChI IdentifierInChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3/b9-6-
InChI KeyFOCMOGKCPPTERB-TWGQIWQCSA-N
Isomeric SMILESCC(C)CC(=O)OC\C=C/C1=CC=CC=C1
Average Molecular Weight218.2915
Monoisotopic Molecular Weight218.13067982
Classification
Description belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.03%; H 8.31%; O 14.66%DFC
Melting PointNot Available
Boiling PointBp 313°DFC
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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-066u-9700000000-87741e7968bc7b00fdaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-6690000000-17163ef0ed500897d578View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9700000000-7369e698cef0f636ecc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-faa734c75b65d041ec17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-7590000000-0f5dd8544385ec8a062bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-6910000000-6e6495d90dae38e23fa9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o0-9500000000-2e9fc37ab1e00fc89711View in MoNA
ChemSpider ID21427414
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24884265
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41318
CRC / DFC (Dictionary of Food Compounds) IDBLR24-Y:NNM50-U
EAFUS ID659
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00036094
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003391
SuperScent IDNot Available
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  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