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Showing metabocard for 2-Phenylethyl propanoate (HMDB0035013)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:12 UTC
Update Date2019-07-23 06:17:31 UTC
HMDB IDHMDB0035013
Secondary Accession Numbers
  • HMDB35013
Metabolite Identification
Common Name2-Phenylethyl propanoate
Description2-Phenylethyl propanoate, also known as benzylcarbinyl propionate or ecopco acu, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl propanoate is a balsam, floral, and fruity tasting compound. Outside of the human body, 2-Phenylethyl propanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, ceylon cinnamons, fruits, milk and milk products, and nuts. This could make 2-phenylethyl propanoate a potential biomarker for the consumption of these foods.
Structure
Data?1563862651
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Phenylethyl propanoic acidGenerator
2-Phenethyl propionateHMDB
2-PhenethylpropionateHMDB
2-Phenyl ethyl propanoateHMDB
2-Phenylethanol, propanoateHMDB
2-Phenylethyl propionateHMDB
Benzylcarbinyl propionateHMDB
beta -Phenylethyl propionateHMDB
beta-Phenylethyl propionateHMDB
Ecopco acuHMDB
FEMA 2867HMDB
Japanese beetle baitHMDB
Phenethyl alcohol, propionateHMDB
Phenethyl popanoateHMDB
Phenethyl propanoateHMDB
Phenethyl propionateHMDB
Phenylethanol propanoateHMDB
Phenylethyl N-propionateHMDB
Phenylethyl propanoateHMDB
Phenylethyl propionateHMDB
Propanoic acid, 2-phenylethyl esterHMDB
PROPANOIC ACID,3-(ethyl,2-phenyl) ester MFC11 H14 O2HMDB
Propionic acid, 2-phenylethyl esterHMDB
Propionic acid, phenethyl esterHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-phenylethyl propanoate
Traditional Name2-phenylethyl propionate
CAS Registry Number122-70-3
SMILES
CCC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI KeyHVGZQCSMLUDISR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP2.8ALOGPS
logP2.64ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability20.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a51Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a51Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-ee8c4a5397d243c35040Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3900000000-5bc88c7a39ef259c07adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-e5f084861f9942ced6faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9300000000-9ef3b5833a6f505b51f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-7900000000-f5ce0fd30ad0a24326bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9200000000-6ecc75f6312c3747ddbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e3e68fb2729c5b9aebb8Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB013618
KNApSAcK IDNot Available
Chemspider ID28965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31225
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .