Record Information
Version1.0
Creation date2010-04-08 22:09:38 UTC
Update date2015-07-20 22:40:20 UTC
Primary IDFDB011417
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Phenylpropyl acetate
DescriptionFlavouring ingredient. Present in guava fruit and peel, melon, rum and cassia leaf
CAS Number122-72-5
Structure
Thumb
Synonyms
SynonymSource
(3-Acetoxypropyl)benzenebiospider
«gamma»-phenylpropyl acetatebiospider
1-Acetoxy-3-phenylpropanedb_source
1-Propanol, 3-phenyl-, acetatebiospider
3-Acetoxy-1-phenylpropanebiospider
3-Phenyl-1-propanol, acetatebiospider
3-Phenyl-1-propyl acetatebiospider
3-Phenylpropyl acetatedb_source
Benzenepropanol, 1-acetatebiospider
Benzenepropanol, acetatebiospider
Benzenepropyl acetatebiospider
FEMA 2890db_source
Hydrocinnamyl acetatedb_source
Hydrocinnamyl acetic acidGenerator
Laquo gammaraquo -phenylpropyl acetateHMDB
Phenylpropyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP2.88ALOGPS
logP2.38ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.38 m³·mol⁻¹ChemAxon
Polarizability20.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H14O2
IUPAC name3-phenylpropyl acetate
InChI IdentifierInChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChI KeyInChIKey=JRJGKUTZNBZHNK-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCCC1=CC=CC=C1
Average Molecular Weight178
Monoisotopic Molecular Weight178
Classification
ClassificationNot classified
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 PointBp0.05 74°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 1.01DFC
Refractive Indexn20D 1.4990DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014i-4900000000-c81ecf44d44f2a4f762fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-4900000000-88035a3fdb2f5791bea9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-6900000000-37831f4980d74f7589d5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-ab6da2f371bcb3642272View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-c82eb511ff256437184eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-147583abcd97452349d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9400000000-f654e098d65302179401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-b6598a77646f0ed4eb77View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-897b15af3830f0ac70cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-eda29dbd870d3599cdccView in MoNA
ChemSpider ID28966
ChEMBL IDNot Available
KEGG Compound IDC17663
Pubchem Compound ID31226
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33386
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:GOK00-D
EAFUS ID3021
Dr. Duke IDPHENYLPROPYL-ACETATE|3-PHENYL-PROPYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1015191
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 / Bioactivities
DescriptorIDDefinitionReference
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
perfumery48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  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.
storax
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).