Record Information
Version1.0
Creation date2010-04-08 22:11:44 UTC
Update date2015-07-20 23:16:07 UTC
Primary IDFDB015266
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylpropyl propanoate
DescriptionFlavouring ingredient
CAS Number122-74-7
Structure
Thumb
Synonyms
SynonymSource
β-phenylpropyl propionatebiospider
1-Propanol, 3-phenyl-, propionatebiospider
3-Phenyl propyl propionatebiospider
3-Phenyl-1-propanol propionatebiospider
3-Phenylpropyl propanoatedb_source
3-Phenylpropyl propionatebiospider
Benzenepropanol, 1-propanoatebiospider
beta -Phenylpropyl propionateHMDB
FEMA 2897db_source
Hydrocinnamyl propionatebiospider
Phenylpropyl n-propionatebiospider
Phenylpropyl propionatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.034 g/LALOGPS
logP3.29ALOGPS
logP3.08ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.34 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name3-phenylpropyl propanoate
InChI IdentifierInChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyInChIKey=GTNCESCYZPMXCJ-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCCCC1=CC=CC=C1
Average Molecular Weight192
Monoisotopic Molecular Weight192
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 265°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15.5 1.01DFC
Refractive Indexn20D 1.5125DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9200000000-00b5add339e9dde04a1fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4900000000-626ee284647fc492c183View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-7900000000-78ab84b8170192494249View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-ce05a4f8a4bb2d1b8ff8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-6900000000-84cd187f595edc2085d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9300000000-2e9f31a59a4878357619View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-ff8ec212ba179e134562View in MoNA
ChemSpider ID55011
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61052
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36388
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:JYY33-G
EAFUS ID3029
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017701
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.
balsam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mimosa
  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