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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:55:48 UTC
Update Date2022-03-07 02:55:50 UTC
HMDB IDHMDB0038605
Secondary Accession Numbers
  • HMDB38605
Metabolite Identification
Common NameAmyl phenylacetate
DescriptionAmyl 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. Amyl phenylacetate is an animal, balsam, and chocolate tasting compound. Based on a literature review very few articles have been published on Amyl phenylacetate.
Structure
Data?1563863226
Synonyms
ValueSource
Amyl phenylacetic acidGenerator
Acetic acid, phenyl-, pentyl esterHMDB
Acetic acid, phenyl-, pentyl ester (8ci)HMDB
Amylphenyl acetateHMDB
Benzeneacetic acid, pentyl esterHMDB
N-Amyl phenylacetateHMDB
Pentyl phenylacetateHMDB
Phenylacetic acid pentyl esterHMDB
Pentyl 2-phenylacetic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Namepentyl 2-phenylacetate
Traditional Namepentyl 2-phenylacetate
CAS Registry Number5137-52-0
SMILES
CCCCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-2-3-7-10-15-13(14)11-12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10-11H2,1H3
InChI KeyLRVLBFSVAFUOGO-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
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point266.00 to 269.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility14.26 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.949 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.018 g/LALOGPS
logP4.2ALOGPS
logP3.53ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity60.61 m³·mol⁻¹ChemAxon
Polarizability24.25 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]+148.30431661259
DarkChem[M-H]-147.29331661259
DeepCCS[M+H]+151.68230932474
DeepCCS[M-H]-147.80130932474
DeepCCS[M-2H]-185.22930932474
DeepCCS[M+Na]+160.89330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Amyl phenylacetateCCCCCOC(=O)CC1=CC=CC=C12064.3Standard polar33892256
Amyl phenylacetateCCCCCOC(=O)CC1=CC=CC=C11480.1Standard non polar33892256
Amyl phenylacetateCCCCCOC(=O)CC1=CC=CC=C11571.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Amyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-a38f711b018fb6ed01fc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-a38f711b018fb6ed01fc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8696e544c0abe6e2049b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl 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 - Amyl phenylacetate 10V, Positive-QTOFsplash10-0a4i-5690000000-63eaf86703e3046dbfd42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Positive-QTOFsplash10-00xr-9510000000-11036494ccd2b628e76b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Positive-QTOFsplash10-00r6-9100000000-2f5754369206e3f521f72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Negative-QTOFsplash10-0aor-4890000000-fe4e6073640598419e782015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Negative-QTOFsplash10-00kr-4910000000-7f367568848a618edc3c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Negative-QTOFsplash10-014i-9800000000-b37740fed3b959d85e812015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Negative-QTOFsplash10-052u-9040000000-8cd0fd23c7ddb5d966342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Negative-QTOFsplash10-0006-9410000000-3d82e7a86cb0aa691abc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-4e5260d15914c3c79a1e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 10V, Positive-QTOFsplash10-0a4i-7590000000-4614dedf1667a5be2ad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 20V, Positive-QTOFsplash10-0006-9100000000-dfd9396452cb2ff0d1f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl phenylacetate 40V, Positive-QTOFsplash10-0006-9000000000-a4d85ed139ec87d05f9d2021-09-22Wishart 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 IDFDB017996
KNApSAcK IDNot Available
Chemspider ID88947
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98492
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030731
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.. .