Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2015-07-20 21:40:06 UTC
Primary IDFDB001368
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl 3-phenylpropanoate
DescriptionFlavouring ingredient
CAS Number103-25-3
Structure
Thumb
Synonyms
SynonymSource
Methyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, methyl esterHMDB
beta -Phenylpropionic acid methyl esterHMDB
beta-Phenylpropionic acid methyl esterHMDB
Dihydromethyl cinnamateHMDB
FEMA 2741HMDB
Hydrocinnamic acid, methyl esterHMDB
Hydrocinnamic acid, methyl ester (8ci)HMDB
Methyl (3-phenyi) propanoateHMDB
Methyl 3-phenylpropionateHMDB
Methyl benzenepropanoateHMDB
Methyl beta -phenylpropionateHMDB
Methyl beta-phenylpropionateHMDB
Methyl dihydrocinnamateHMDB
Methyl esterof beta -phenylpropionic acidHMDB
Methyl hydrocinnamateHMDB
Methyl phenylpropionateHMDB
Methyl 3-phenylpropanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.35ALOGPS
logP2.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC namemethyl 3-phenylpropanoate
InChI IdentifierInChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyRPUSRLKKXPQSGP-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCC1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
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
  • Methyl ester
  • 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp 238-239°DFC
Experimental Water SolubilityNot Available
Experimental logP2.32HANSCH,C ET AL. (1995)
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)splash10-0udl-5900000000-bf39f462c471652299efView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-5900000000-bf39f462c471652299efView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684acView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-e7eaadddaafce0253cc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0900000000-fd0a63e4dc74a837a81bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-1900000000-c15d2ded24ff3daeefb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8900000000-4a1c736c0737fb653045View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-cc849b8e70188f5c765dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03e9-0900000000-f59b887a960d36e2174fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-4900000000-5b14842233d28dc6a57dView in MoNA
ChemSpider ID7360
ChEMBL IDCHEMBL2252087
KEGG Compound IDNot Available
Pubchem Compound ID7643
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30060
CRC / DFC (Dictionary of Food Compounds) IDDFK03-O:BZS64-J
EAFUS ID2472
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032981
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
honey
  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.
wine
  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.
floral
  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