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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:56 UTC
Update Date2019-07-23 06:11:06 UTC
HMDB IDHMDB0032464
Secondary Accession Numbers
  • HMDB32464
Metabolite Identification
Common NamePhenethyl decanoate
DescriptionPhenethyl decanoate 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 significant number of articles have been published on Phenethyl decanoate.
Structure
Data?1563862266
Synonyms
ValueSource
Phenethyl decanoic acidGenerator
2-Phenylethyl decanoateHMDB
Decanoic acid, 2-phenylethyl esterHMDB
Phenylethyl N-decanoateHMDB
2-Phenylethyl decanoic acidGenerator
Chemical FormulaC18H28O2
Average Molecular Weight276.4137
Monoisotopic Molecular Weight276.20893014
IUPAC Name2-phenylethyl decanoate
Traditional Name2-phenylethyl decanoate
CAS Registry Number61810-55-7
SMILES
CCCCCCCCCC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3
InChI KeyDDMQLUJPAGWJOB-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

Biological location

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 Solubility0.00019 g/LALOGPS
logP10(6.29) g/LALOGPS
logP10(5.75) g/LChemAxon
logS10(-6.2) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity83.61 m³·mol⁻¹ChemAxon
Polarizability34.63 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+170.17531661259
DarkChem[M-H]-169.73731661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phenethyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9610000000-c10a873e1803ff0ebce82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenethyl decanoate 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 - Phenethyl decanoate 10V, Positive-QTOFsplash10-056r-0980000000-253f06f67577106879302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Positive-QTOFsplash10-0a4i-2900000000-cc27008d602bb43214712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Positive-QTOFsplash10-0a4l-9400000000-6723ee50575b2c58970d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Negative-QTOFsplash10-0fb9-0960000000-e6c665c86b6f48e1f5412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Negative-QTOFsplash10-0fk9-1910000000-5a1d80923c530b7f32bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Negative-QTOFsplash10-0f96-9600000000-605bca28131a9e5d9e872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Positive-QTOFsplash10-0a6r-6950000000-f5a5aa88ffec595d73212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Positive-QTOFsplash10-0abc-8910000000-81ab725aa151eaf1e2502021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Positive-QTOFsplash10-0a4l-9300000000-5c7a7de1dc08e001af432021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Negative-QTOFsplash10-004i-1290000000-1f5b1761e12f06cb9b392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Negative-QTOFsplash10-00bc-6930000000-eebdcaf8c7ba317c905d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Negative-QTOFsplash10-0006-9800000000-5cdaec73f9e38958b2c02021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB010066
KNApSAcK IDNot Available
Chemspider ID101044
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound112733
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.