Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:23 UTC
Update Date2022-03-07 02:55:28 UTC
HMDB IDHMDB0037714
Secondary Accession Numbers
  • HMDB37714
Metabolite Identification
Common NameHexyl phenylacetate
DescriptionHexyl 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. Hexyl phenylacetate is a sweet, foliage, and fruity tasting compound. Hexyl phenylacetate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make hexyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl phenylacetate.
Structure
Data?1563863077
Synonyms
ValueSource
Hexyl phenylacetic acidGenerator
Acetic acid, phenyl-, hexyl esterHMDB
Benzeneacetic acid, hexyl esterHMDB
FEMA 3457HMDB
Hexyl alpha-toluateHMDB
Hexyl benzeneacetateHMDB
N-Hexyl phenylacetateHMDB
Phenylacetic acid hexyl esterHMDB
Hexyl 2-phenylacetic acidGenerator
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Namehexyl 2-phenylacetate
Traditional Namehexyl 2-phenylacetate
CAS Registry Number5421-17-0
SMILES
CCCCCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3
InChI KeyMTAHGWGAEGVCLS-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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP4.68ALOGPS
logP3.97ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.21 m³·mol⁻¹ChemAxon
Polarizability26.31 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]+153.23131661259
DarkChem[M-H]-151.26331661259
DeepCCS[M+H]+155.36630932474
DeepCCS[M-H]-151.63730932474
DeepCCS[M-2H]-188.87730932474
DeepCCS[M+Na]+164.54130932474
AllCCS[M+H]+152.932859911
AllCCS[M+H-H2O]+149.332859911
AllCCS[M+NH4]+156.332859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-157.132859911
AllCCS[M+Na-2H]-157.932859911
AllCCS[M+HCOO]-158.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl phenylacetateCCCCCCOC(=O)CC1=CC=CC=C12164.8Standard polar33892256
Hexyl phenylacetateCCCCCCOC(=O)CC1=CC=CC=C11581.6Standard non polar33892256
Hexyl phenylacetateCCCCCCOC(=O)CC1=CC=CC=C11666.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-3b78f236a955e5f6d3db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-3b78f236a955e5f6d3db2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-43327319150e537fc85f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 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 - Hexyl phenylacetate 10V, Positive-QTOFsplash10-00di-5490000000-4cb0da2a71cae868758c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Positive-QTOFsplash10-00kr-9410000000-deb1182ff8048029cdd12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-ac491c7dcc4ae98fdee82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Negative-QTOFsplash10-014i-2980000000-a9eac9b88e2f85cdcf8b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Negative-QTOFsplash10-014r-2910000000-a6db6299303c1918cdfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Negative-QTOFsplash10-014u-8900000000-9c735e597e0d9f4d8e232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Negative-QTOFsplash10-014i-3490000000-4743b5431144d7d9c8862021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Negative-QTOFsplash10-00kf-9330000000-84d5f75ce26456ce7cab2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-131296d3e0160aef152b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 10V, Positive-QTOFsplash10-00di-6590000000-583efbaaf2eb0477fe722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 20V, Positive-QTOFsplash10-0006-9100000000-80c8adc485f3c11491c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl phenylacetate 40V, Positive-QTOFsplash10-0006-9000000000-84a8a0bdaddd557d78662021-09-24Wishart 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 IDFDB016842
KNApSAcK IDNot Available
Chemspider ID192373
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound221691
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .