Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:05 UTC
Update Date2023-02-21 17:28:14 UTC
HMDB IDHMDB0040425
Secondary Accession Numbers
  • HMDB40425
Metabolite Identification
Common NamePropyl phenylacetate
DescriptionPropyl phenylacetate 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. Propyl phenylacetate is a sweet, apricot, and floral tasting compound. Based on a literature review very few articles have been published on Propyl phenylacetate.
Structure
Data?1677000494
Synonyms
ValueSource
Propyl phenylacetic acidGenerator
Acetic acid, phenyl-, propyl esterHMDB
Acetic acid, phenyl-, propyl ester (8ci)HMDB
Benzeneacetic acid, propyl esterHMDB
FEMA 2955HMDB
N-Propyl phenylacetateHMDB
N-Propyl-alpha-toluateHMDB
Phenylacetic acid propyl esterHMDB
Propyl alpha-toluateHMDB
Propyl benzeneacetateHMDB
Propyl 2-phenylacetic acidGenerator
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Namepropyl 2-phenylacetate
Traditional Namepropyl 2-phenylacetate
CAS Registry Number4606-15-9
SMILES
CCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI KeyGXXFZZLGPFNITM-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • 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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point240.00 °C. @ 753.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.930 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.88ALOGPS
logP2.64ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.41 m³·mol⁻¹ChemAxon
Polarizability20.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.08631661259
DarkChem[M-H]-138.00931661259
DeepCCS[M+H]+141.10530932474
DeepCCS[M-H]-137.27630932474
DeepCCS[M-2H]-174.72130932474
DeepCCS[M+Na]+150.2630932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.532859911
AllCCS[M+Na]+144.632859911
AllCCS[M-H]-143.032859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl phenylacetateCCCOC(=O)CC1=CC=CC=C11876.4Standard polar33892256
Propyl phenylacetateCCCOC(=O)CC1=CC=CC=C11292.6Standard non polar33892256
Propyl phenylacetateCCCOC(=O)CC1=CC=CC=C11383.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-fac61fa526e9faf2280c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-fac61fa526e9faf2280c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-9105606b0c51b0fe92512017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl phenylacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 10V, Positive-QTOFsplash10-004i-3900000000-5a43e4f806d6e411181c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 20V, Positive-QTOFsplash10-0006-9500000000-73f25f524e88ae7749492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-99405b55125427930ee32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 10V, Negative-QTOFsplash10-00or-2900000000-9d9c8aceaee4477071e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 20V, Negative-QTOFsplash10-014u-4900000000-aec92b17b9f6489f15eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 40V, Negative-QTOFsplash10-014u-9700000000-cf9522d1ed5bf3f45b2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 10V, Negative-QTOFsplash10-0a4i-9100000000-2122ef94d6e2c2993b3c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 20V, Negative-QTOFsplash10-014l-6900000000-7f1dcb9e8ef05f25e6da2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-bbbca7f3915816decbd62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 10V, Positive-QTOFsplash10-004l-6900000000-858709eac9c197df7b4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 20V, Positive-QTOFsplash10-0006-9100000000-4264fdd8628c8225f9142021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-de47db90106c515093892021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDFDB020158
KNApSAcK IDNot Available
Chemspider ID192323
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound221641
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034181
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.. .