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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:12 UTC
Update Date2023-02-21 17:24:33 UTC
HMDB IDHMDB0035013
Secondary Accession Numbers
  • HMDB35013
Metabolite Identification
Common Name2-Phenylethyl propanoate
Description2-Phenylethyl propanoate 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 a balsam, floral, and fruity tasting compound. 2-Phenylethyl propanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, ceylon cinnamons (Cinnamomum verum), fruits, milk and milk products, and nuts. This could make 2-phenylethyl propanoate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Phenylethyl propanoate.
Structure
Data?1677000273
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point244.00 to 245.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility136 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.808 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.15731661259
DarkChem[M-H]-137.61631661259
DeepCCS[M+H]+137.79830932474
DeepCCS[M-H]-134.14830932474
DeepCCS[M-2H]-171.49130932474
DeepCCS[M+Na]+147.02930932474
AllCCS[M+H]+139.432859911
AllCCS[M+H-H2O]+135.232859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-142.632859911
AllCCS[M+Na-2H]-143.532859911
AllCCS[M+HCOO]-144.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl propanoateCCC(=O)OCCC1=CC=CC=C11964.9Standard polar33892256
2-Phenylethyl propanoateCCC(=O)OCCC1=CC=CC=C11311.0Standard non polar33892256
2-Phenylethyl propanoateCCC(=O)OCCC1=CC=CC=C11388.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl propanoate EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a512017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl propanoate EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a512018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-ee8c4a5397d243c350402017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl propanoate 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 - 2-Phenylethyl propanoate 10V, Positive-QTOFsplash10-056r-3900000000-5bc88c7a39ef259c07ad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 20V, Positive-QTOFsplash10-0a4i-6900000000-e5f084861f9942ced6fa2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 40V, Positive-QTOFsplash10-0a6r-9300000000-9ef3b5833a6f505b51f62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 10V, Negative-QTOFsplash10-056r-7900000000-f5ce0fd30ad0a24326bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 20V, Negative-QTOFsplash10-05fr-9200000000-6ecc75f6312c3747ddbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-e3e68fb2729c5b9aebb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 10V, Negative-QTOFsplash10-00di-9000000000-a18665b48b96b6efae4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 20V, Negative-QTOFsplash10-00di-9000000000-9c5cbfe3ebac90be01612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 40V, Negative-QTOFsplash10-00di-9000000000-e577c6aa8ecccc953bfb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 10V, Positive-QTOFsplash10-0a4i-1900000000-29d7f396fe2571e76b812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 20V, Positive-QTOFsplash10-052f-9500000000-64371c6dd4cc2eb7d7192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl propanoate 40V, Positive-QTOFsplash10-0a6u-9700000000-07011da2843a2936fa672021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDC00056663
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 IDNot Available
Good Scents IDrw1012692
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.. .