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Showing Compound Propyl cinnamate (FDB016828)

Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:33:04 UTC
Primary IDFDB016828
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePropyl cinnamate
DescriptionPropyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Propyl cinnamate is an amber, musty, and vine tasting compound. Based on a literature review very few articles have been published on Propyl cinnamate.
CAS Number7778-83-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Propyl cinnamic acidGenerator
2-Propenoic acid, 3-phenyl-, propyl esterHMDB
3-Phenyl-propyl ester(2E)-2-propenoic acidHMDB
Cinnamic acid, propyl esterHMDB
FEMA 2938HMDB
N-Propyl cinnamateHMDB
Propyl 3-phenyl-2-propenoateHMDB
Propyl 3-phenylpropenoateHMDB
Propyl beta-phenylacrylateHMDB
Propylester kyseliny skoricoveHMDB
Propyl (2Z)-3-phenylprop-2-enoic acidGenerator
2-Propenoic acid, 3-phenyl-, propyl ester, (2E)-biospider
3-Phenyl-propyl ester(2e)-2-propenoic acidHMDB
N-propyl cinnamatebiospider
Propyl cinnamatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.054 g/LALOGPS
logP3.43ALOGPS
logP3.39ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.1 m³·mol⁻¹ChemAxon
Polarizability21.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H14O2
IUPAC namepropyl (2Z)-3-phenylprop-2-enoate
InChI IdentifierInChI=1S/C12H14O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3/b9-8-
InChI KeyOLLPXZHNCXACMM-HJWRWDBZSA-N
Isomeric SMILESCCCOC(=O)\C=C/C1=CC=CC=C1
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
Classification
Description 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
  • Styrene
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 75.76%; H 7.42%; O 16.82%DFC
Melting PointMp 13°DFC
Boiling PointBp 283-284°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd00 1.04DFC
Refractive Indexn20D 1.5510DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPropyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f8c-4900000000-d301e1b55e41d6dea4c0Spectrum
Predicted GC-MSPropyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropyl cinnamate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-7f49b6d75536b9ae8ac42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-03a1d4d5426cf8bc8daf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-f8b38bce2a0b22c246a22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-1900000000-889f323616efee839b902017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004j-1900000000-524d12dc7457a542a7912017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-2900000000-e7599e5e7e7e0c0204d62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-0900000000-c8a0f8fc8e17bc6cfacb2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-7900000000-f7da48a009f7a2fda1fa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9400000000-08bafe7fd586d89733582021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-1900000000-2531d31dbe94ecfc307e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2900000000-c5305b654704de210d572021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-4900000000-528ee325a716d943d76d2021-09-24View Spectrum
NMRNot Available
ChemSpider ID30777197
ChEMBL IDNot Available
KEGG Compound IDC06360
Pubchem Compound ID86306394
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37700
CRC / DFC (Dictionary of Food Compounds) IDHCV54-E:KTL45-A
EAFUS ID3195
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034051
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
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vine
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference