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Showing Compound Ethyl 3-phenylpropanoate (FDB020143)

Record Information
Version1.0
Creation date2010-04-08 22:14:49 UTC
Update date2015-07-21 06:42:50 UTC
Primary IDFDB020143
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 3-phenylpropanoate
DescriptionEthyl 3-phenylpropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl 3-phenylpropanoate.
CAS Number2021-28-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, ethyl esterHMDB
Ethyl 3-phenylpropionateHMDB
Ethyl 3-phenylproprionateHMDB
Ethyl benzenepropanoateHMDB
Ethyl dihydrocinnamateHMDB
Ethyl hydrocinnamateHMDB
EthylhydrocinnamoateHMDB
Ethylphenyl propanoateHMDB
FEMA 2455HMDB
Hydrocinnamic acid, ethyl esterHMDB
Hydrocinnamic acid, ethyl ester (8ci)HMDB
Vanilglycolic acidHMDB
Ethyl 3-phenylpropanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.79ALOGPS
logP2.56ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.48 m³·mol⁻¹ChemAxon
Polarizability20.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC nameethyl 3-phenylpropanoate
InChI IdentifierInChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI KeyJAGZUIGGHGTFHO-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CCC1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • Monocyclic benzene moiety
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.13%; H 7.92%; O 17.95%DFC
Melting PointNot Available
Boiling PointBp 247-248°DFC
Experimental Water Solubility0.22 mg/mL at 25 oCBEILSTEIN
Experimental logP2.73HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 1.015DFC
Refractive Indexn20D 1.4940DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 3-phenylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-9800000000-56faa086df95e404776cSpectrum
Predicted GC-MSEthyl 3-phenylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-638f0bafa03cacba2c332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003v-5900000000-86f0d42b9bba9d234cd52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-9bd7589123da864a61d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0059-1900000000-ce45b0cbe475c6951c2f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003s-4900000000-6086bef5b6bf094bd7e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0537-9400000000-743451a3152525eb9c0e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-6900000000-bed0f6faed868472a8c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9800000000-7d4653cff2b97df1dab52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9600000000-5d9f98b4fb37e00ee12f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-b5212abffcb71a07e3472021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-4900000000-96179a19945f4fd2659f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9300000000-360457792417aa4181222021-09-22View Spectrum
NMRNot Available
ChemSpider ID15409
ChEMBL IDCHEMBL2252095
KEGG Compound IDNot Available
Pubchem Compound ID16237
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40411
CRC / DFC (Dictionary of Food Compounds) IDDFK03-O:MKV97-A
EAFUS ID1299
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID2021-28-5
GoodScent IDrw1023091
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
flower
  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
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  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.
rum
  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