Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2015-07-20 23:00:57 UTC
Primary IDFDB013619
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl butanoate
DescriptionPhenethyl butyrate, also known as phenethyl butyrate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Phenethyl butyrate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number103-52-6
Structure
Thumb
Synonyms
SynonymSource
Butanoic acid 2-phenylethyl esterChEBI
Phenethyl 2-methylpropanoateChEBI
Butanoate 2-phenylethyl esterGenerator
Phenethyl 2-methylpropanoic acidGenerator
Phenethyl butyric acidGenerator
2-Phenylethyl butanoic acidHMDB
2-Phenethyl butanoateHMDB
2-Phenylethyl butyrateHMDB
Benzylcarbinyl butyrateHMDB
beta -Phenethyl N-butanoateHMDB
beta -Phenylethyl butyrateHMDB
beta -Phenylethyl N-butyrateHMDB
beta-Phenethyl N-butanoateHMDB
beta-Phenylethyl butyrateHMDB
Butanoic acid, 2-phenylethyl esterHMDB
Butyric acid, phenethyl esterHMDB
FEMA 2861HMDB
Phenethyl butanoateHMDB
Phenylethyl butyrateHMDB
Phenethyl butyrateHMDB
β-phenethyl n-butanoatebiospider
β-phenylethyl butyratebiospider
β-phenylethyl n-butyratebiospider
2-Phenylethyl butanoatedb_source
Beta-phenethyl n-butanoatebiospider
Beta-phenylethyl butyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP3.26ALOGPS
logP3.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.05 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O2
IUPAC name2-phenylethyl butanoate
InChI IdentifierInChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyWFNDDSQUKATKNX-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCCC1=CC=CC=C1
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
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 Descriptors
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 CompositionC 74.97%; H 8.39%; O 16.64%DFC
Melting PointNot Available
Boiling PointBp 238°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1DFC
Refractive Indexn20D 1.4897DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-8900000000-8538af1bf42be4bf1d8eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-8900000000-8538af1bf42be4bf1d8eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-2e1ffe65fd4235e446b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3900000000-6103d9ddc65d3f198434View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-7900000000-200af571d4759ad547e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-91efdfaf383742e76bccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-7900000000-8a8d2ea27594489d0059View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ku-9200000000-2b365a3978f69f8089b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-329461482874652243abView in MoNA
ChemSpider ID7375
ChEMBL IDCHEMBL3187974
KEGG Compound IDNot Available
Pubchem Compound ID7658
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35014
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP36-N
EAFUS ID2961
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010081
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
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
yeast
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  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