Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2019-11-27 17:24:45 UTC
Primary IDFDB013618
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. 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.
CAS Number122-70-3
Structure
Thumb
Synonyms
SynonymSource
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
β-phenylethyl propionatebiospider
2-Phenylethyl propanoatedb_source
Beta-phenylethyl propionatebiospider
Phenylethyl n-propionatebiospider
PROPANOIC ACID,3-(ETHYL,2-PHENYL) ESTER MFC11 H14 O2biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O2
IUPAC name2-phenylethyl propanoate
InChI IdentifierInChI=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
Isomeric SMILESCCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.13%; H 7.92%; O 17.95%DFC
Melting Point< 25 oC
Boiling PointBp 244°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 1.012DFC
Refractive Indexn20D 1.4950DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a51View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0zfr-9800000000-234d53df7898caf22a51View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-ee8c4a5397d243c35040View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3900000000-5bc88c7a39ef259c07adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6900000000-e5f084861f9942ced6faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9300000000-9ef3b5833a6f505b51f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-7900000000-f5ce0fd30ad0a24326bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9200000000-6ecc75f6312c3747ddbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e3e68fb2729c5b9aebb8View in MoNA
ChemSpider ID28965
ChEMBL IDCHEMBL1867360
KEGG Compound IDNot Available
Pubchem Compound ID31225
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35013
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP33-K
EAFUS ID2973
Dr. Duke ID2-PHENYLETHYL-PROPIONATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1012691
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
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
red rose
  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.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
styrax
  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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).