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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:57:03 UTC
Update Date2022-03-07 02:56:35 UTC
HMDB IDHMDB0040411
Secondary Accession Numbers
  • HMDB40411
Metabolite Identification
Common 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.
Structure
Data?1563863547
Synonyms
ValueSource
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
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Nameethyl 3-phenylpropanoate
Traditional Nameethyl B-phenylpropionate
CAS Registry Number2021-28-5
SMILES
CCOC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point247.00 to 249.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.22 mg/mL at 25 °CNot Available
LogP2.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.81931661259
DarkChem[M-H]-137.54131661259
DeepCCS[M+H]+138.8430932474
DeepCCS[M-H]-135.01230932474
DeepCCS[M-2H]-172.48130932474
DeepCCS[M+Na]+148.01930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 3-phenylpropanoateCCOC(=O)CCC1=CC=CC=C11936.4Standard polar33892256
Ethyl 3-phenylpropanoateCCOC(=O)CCC1=CC=CC=C11293.8Standard non polar33892256
Ethyl 3-phenylpropanoateCCOC(=O)CCC1=CC=CC=C11382.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9800000000-56faa086df95e404776c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-004i-2900000000-638f0bafa03cacba2c332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-003v-5900000000-86f0d42b9bba9d234cd52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-0006-9200000000-9bd7589123da864a61d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-0059-1900000000-ce45b0cbe475c6951c2f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-003s-4900000000-6086bef5b6bf094bd7e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-0537-9400000000-743451a3152525eb9c0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-054o-6900000000-bed0f6faed868472a8c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-0a4l-9800000000-7d4653cff2b97df1dab52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-0a6u-9600000000-5d9f98b4fb37e00ee12f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-004i-1900000000-b5212abffcb71a07e3472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-0a4l-4900000000-96179a19945f4fd2659f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-0fb9-9300000000-360457792417aa4181222021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020143
KNApSAcK IDC00053032
Chemspider ID15409
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16237
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.