Record Information
Version1.0
Creation date2010-04-08 22:08:56 UTC
Update date2018-05-28 23:26:42 UTC
Primary IDFDB010066
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number61810-55-7
Structure
Thumb
Synonyms
SynonymSource
Phenethyl decanoic acidGenerator
2-Phenylethyl decanoateHMDB
Decanoic acid, 2-phenylethyl esterHMDB
Phenylethyl N-decanoateHMDB
2-Phenylethyl decanoic acidGenerator
Phenylethyl n-decanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00019 g/LALOGPS
logP6.29ALOGPS
logP5.75ChemAxon
logS-6.2ALOGPS
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
Chemical FormulaC18H28O2
IUPAC name2-phenylethyl decanoate
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight276.4137
Monoisotopic Molecular Weight276.20893014
Classification
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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPhenethyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9610000000-c10a873e1803ff0ebce8Spectrum
Predicted GC-MSPhenethyl decanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-0980000000-253f06f6757710687930Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-cc27008d602bb4321471Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9400000000-6723ee50575b2c58970dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-0960000000-e6c665c86b6f48e1f541Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-1910000000-5a1d80923c530b7f32bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f96-9600000000-605bca28131a9e5d9e87Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-6950000000-f5a5aa88ffec595d7321Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-8910000000-81ab725aa151eaf1e250Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9300000000-5c7a7de1dc08e001af43Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1290000000-1f5b1761e12f06cb9b39Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00bc-6930000000-eebdcaf8c7ba317c905dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9800000000-5cdaec73f9e38958b2c0Spectrum
NMRNot Available
ChemSpider ID101044
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID112733
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32464
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID2963
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference