Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2015-07-21 06:41:37 UTC
Primary IDFDB020008
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Phenylethyl propanoate
Description1-Phenylethyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Phenylethyl propanoate is a sweet, floral, and fresh tasting compound.
CAS Number120-45-6
Structure
Thumb
Synonyms
SynonymSource
1-Phenylethyl propanoic acidGenerator
1-Phenyl-1-ethyl propionateHMDB
1-Phenylethyl propionateHMDB
alpha-Methylbenzenemethanol propanoateHMDB
alpha-Methylbenzyl alcohol, propionateHMDB
alpha-Methylbenzyl propanoateHMDB
alpha-Methylbenzyl propionateHMDB, MeSH
Benzenemethanol, alpha-methyl-, 1-propanoateHMDB
Benzenemethanol, alpha-methyl-, propanoateHMDB
Benzyl alcohol, alpha-methyl-, propionateHMDB
FEMA 2689HMDB
Methylphenylcarbinyl propionateHMDB
Phenylmethylcarbinyl propionateHMDB
Propionic acid, alpha-methylbenzyl esterHMDB
Styrallyl propionateHMDB
Styralyl propionateHMDB
Styrolyl propionateHMDB
α-methylbenzyl propionatebiospider
1-Phenylethyl propanoatedb_source
Alpha-methylbenzenemethanol propanoatebiospider
Alpha-methylbenzyl alcohol, propionatebiospider
Alpha-methylbenzyl propanoatebiospider
Alpha-methylbenzyl propionatebiospider
Benzenemethanol, α-methyl-, propanoatebiospider
Benzyl alcohol, α-methyl-, propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.11ALOGPS
logP2.76ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.07 m³·mol⁻¹ChemAxon
Polarizability19.58 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O2
IUPAC name1-phenylethyl propanoate
InChI IdentifierInChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI KeyWCIQNYOXLZQQMU-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OC(C)C1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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:

Role

Industrial application:

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 PointNot Available
Boiling PointBp 91-92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-7900000000-4d55059169fcb8fc7c47View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0pdi-7900000000-4d55059169fcb8fc7c47View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-44b61e47afb94caa352cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-3900000000-1e28570ab894b1ca8c69View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-1f53e8df0ad59439b2deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9700000000-5cb141f29929755f7bacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-cfb982bb7ba7643b0f50View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-4900000000-6941fd60b6075188c7fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9400000000-b1f9e9b5c9b8b65ffd0bView in MoNA
ChemSpider ID8125
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8432
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40287
CRC / DFC (Dictionary of Food Compounds) IDFDH31-O:MJJ75-D
EAFUS ID2263
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1031011
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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.
gardenia
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
weedy
  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