Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:08 UTC
Primary IDFDB016832
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoamyl cinnamate
DescriptionFlavouring ingredient
CAS Number7779-65-9
Structure
Thumb
Synonyms
SynonymSource
2-Propenoic acid, 3-phenyl-, 3-methylbutyl esterbiospider
2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester, (E)-biospider
3-methylbutyl (2E)-3-phenylacrylatebiospider
3-Methylbutyl 3-phenyl-2-propenoatebiospider
3-Phenyl-3-methylbutyl ester(e)-2-propenoic acidHMDB
3-Phenyl-acrylic acid, 3-methyl-butyl esterbiospider
Cinnamic acid, isopentyl esterbiospider
Cinnamic acid, isopentyl ester (8CI)biospider
FEMA 2063db_source
Isoamyl 3-phenyl propenoatebiospider
Isoamyl beta-phenylacrylatebiospider
Isoamyl cinnamatedb_source
Isopentyl (2E)-3-phenyl-2-propenoatebiospider
Isopentyl 3-phenylacrylatebiospider
Isopentyl 3-phenylpropenoatebiospider
Isopentyl alcohol, cinnamatebiospider
Isopentyl beta-phenylacrylatebiospider
Isopentyl cinnamatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.007 g/LALOGPS
logP4.36ALOGPS
logP4.13ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity66.25 m³·mol⁻¹ChemAxon
Polarizability25.36 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H18O2
IUPAC name3-methylbutyl (2Z)-3-phenylprop-2-enoate
InChI IdentifierInChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3/b9-8-
InChI KeyInChIKey=JFHCDEYLWGVZMX-HJWRWDBZSA-N
Isomeric SMILESCC(C)CCOC(=O)\C=C/C1=CC=CC=C1
Average Molecular Weight218
Monoisotopic Molecular Weight218
Classification
DescriptionThis compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassCinnamic acid esters
Direct ParentCinnamic acid esters
Alternative Parents
Substituents
  • Cinnamic acid ester
  • Phenylpropene
  • Styrene
  • Fatty acid ester
  • Fatty acyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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 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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f8c-9800000000-884f510d4e960dfd1938View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4390000000-4bc71b240bdfbcb139c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00e9-9510000000-ce0aab329c8292fca7beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pi3-9200000000-893bfbccd58675ff778eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-3790000000-572059e9d9aac67efeb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1910000000-961751ef38f92ff46d54View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-3900000000-e152329507041c2cd4d2View in MoNA
ChemSpider ID21428204
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5273467
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37704
CRC / DFC (Dictionary of Food Compounds) IDHCV54-E:KTL67-I
EAFUS ID1828
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021111
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amber
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orchid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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