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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:06:08 UTC
Update Date2019-01-11 19:46:41 UTC
HMDB IDHMDB0033386
Secondary Accession Numbers
  • HMDB33386
Metabolite Identification
Common Name3-Phenylpropyl acetate
Description3-Phenylpropyl acetate is found in alcoholic beverages. 3-Phenylpropyl acetate is a flavouring ingredient. 3-Phenylpropyl acetate is present in guava fruit and peel, melon, rum and cassia leaf.
Structure
Data?1547236001
Synonyms
ValueSource
Hydrocinnamyl acetateKegg
Hydrocinnamyl acetic acidGenerator
3-Phenylpropyl acetic acidGenerator
(3-Acetoxypropyl)benzeneHMDB
1-Acetoxy-3-phenylpropaneHMDB
1-Propanol, 3-phenyl-, acetateHMDB
3-Acetoxy-1-phenylpropaneHMDB
3-Phenyl-1-propanol, acetateHMDB
3-Phenyl-1-propyl acetateHMDB
Benzenepropanol, 1-acetateHMDB
Benzenepropanol, acetateHMDB
Benzenepropyl acetateHMDB
FEMA 2890HMDB
laquo gammaraquo -Phenylpropyl acetateHMDB
Phenylpropyl acetateHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name3-phenylpropyl acetate
Traditional Namebenzenepropanol, acetate
CAS Registry Number122-72-5
SMILES
CC(=O)OCCCC1=CC=CC=C1
InChI Identifier
InChI=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 KeyJRJGKUTZNBZHNK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Acetate salt
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
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
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
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011417
KNApSAcK IDNot Available
Chemspider ID28966
KEGG Compound IDC17663
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31226
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .