Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2015-07-20 23:33:22 UTC
Primary IDFDB016848
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl octanoate
DescriptionFound in wine and spirits
CAS Number5457-70-5
Structure
Thumb
Synonyms
SynonymSource
2-Phenylethyl octanoic acidGenerator
2-Phenethyl octanoateHMDB
2-Phenyl ethyl-N-octanoateHMDB
FEMA 3222HMDB
Octanoic acid phenyl ethyl esterHMDB
Octanoic acid, 2-phenylethyl esterHMDB
Octanoic acid, phenethyl esterHMDB
Phenethyl caprylateHMDB
Phenethyl octanoateHMDB
Phenylethyl N-octanoateHMDB
Phenylethyl octanoateHMDB
2-Phenyl ethyl-n-octanoatebiospider
2-Phenylethyl octanoatedb_source
Phenylethyl n-octanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.00096 g/LALOGPS
logP5.33ALOGPS
logP4.86ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.41 m³·mol⁻¹ChemAxon
Polarizability30.4 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H24O2
IUPAC name2-phenylethyl octanoate
InChI IdentifierInChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChI KeyASETYIALRXDVDF-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight248.3606
Monoisotopic Molecular Weight248.177630012
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.38%; H 9.74%; O 12.88%DFC
Melting PointNot Available
Boiling PointBp1.5 143.5°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.947DFC
Refractive Indexn20D 1.4801DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-96f6348b4b447ff46b28View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-4900000000-96f6348b4b447ff46b28View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-9400000000-825a6589771a5b1f0435View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1590000000-981235b9037b854df8eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4910000000-ca3fd11ea11d403cb163View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9400000000-c4c662a61468c1097f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0970000000-c62b452262023392b917View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002g-1910000000-a9719fa3d254a721e851View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-ae892a474610017026e2View in MoNA
ChemSpider ID200182
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID229888
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37719
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:KTN89-A
EAFUS ID2971
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035571
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
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference