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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:35 UTC
Update Date2019-07-23 06:24:38 UTC
HMDB IDHMDB0037718
Secondary Accession Numbers
  • HMDB37718
Metabolite Identification
Common Name2-Phenylethyl hexanoate
Description2-Phenylethyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 2-Phenylethyl hexanoate.
Structure
Data?1563863078
Synonyms
ValueSource
2-Phenylethyl hexanoic acidGenerator
2-Phenethyl hexanoateHMDB
2-Phenylethyl caproateHMDB
Benzylcarbinyl caproateHMDB
Benzylcarbinyl hexanoateHMDB
FEMA 3221HMDB
Hexanoic acid, 2-phenylethyl esterHMDB
Hexanoic acid, phenethyl esterHMDB
Phenethyl caproateHMDB
Phenethyl hexanoateHMDB
Phenylethyl caproateHMDB
Phenylethyl hexanoateHMDB
Phenylethyl N-hexanoateHMDB
Chemical FormulaC14H20O2
Average Molecular Weight220.3074
Monoisotopic Molecular Weight220.146329884
IUPAC Name2-phenylethyl hexanoate
Traditional Name2-phenylethyl hexanoate
CAS Registry Number6290-37-5
SMILES
CCCCCC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
InChI KeyBUYNWUMUDHPPDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0072 g/LALOGPS
logP10(4.44) g/LALOGPS
logP10(3.97) g/LChemAxon
logS10(-4.5) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity65.21 m³·mol⁻¹ChemAxon
Polarizability26.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.68231661259
DarkChem[M-H]-152.41831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl hexanoate EI-B (Non-derivatized)splash10-0udi-4900000000-0841c992786af8b784b32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl hexanoate EI-B (Non-derivatized)splash10-0udi-4900000000-0841c992786af8b784b32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-71553d18952542a9e7a62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl hexanoate 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 - 2-Phenylethyl hexanoate 10V, Positive-QTOFsplash10-00di-6590000000-76ec7840a91d240721e12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Positive-QTOFsplash10-0a4i-9810000000-45ac60b4ec807dd6b4572016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Positive-QTOFsplash10-0a4l-9200000000-516bf27053410f8c88b42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Negative-QTOFsplash10-014j-7490000000-734c57e5cd66038634d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Negative-QTOFsplash10-014j-9810000000-3602f438a99d35ef24f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Negative-QTOFsplash10-0007-9100000000-5499d339db07ef85a6152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Negative-QTOFsplash10-0002-9100000000-fb53d9de9fb85f36326e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Negative-QTOFsplash10-002g-9200000000-1d68dca13f7655194ad02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Negative-QTOFsplash10-0a4m-9000000000-d1edd252e08f751d44b52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 10V, Positive-QTOFsplash10-0a4i-6910000000-40664de3608c721fce382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 20V, Positive-QTOFsplash10-0a4i-5900000000-7b6634edc631b225fcdf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl hexanoate 40V, Positive-QTOFsplash10-052f-9400000000-38eea0cdbc030c734d972021-09-22Wishart 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 IDFDB016847
KNApSAcK IDNot Available
Chemspider ID55313
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61384
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.