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Showing Compound 2-Phenylethyl 2-methylbutanoate (FDB016849)

Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2025-11-19 01:50:22 UTC
Primary IDFDB016849
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 2-methylbutanoate
Description2-Phenylethyl 2-methylbutanoate 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 2-methylbutanoate.
CAS Number24817-51-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Phenylethyl 2-methylbutanoic acidGenerator
2-Phenylethyl 2-methylbutyrateHMDB
Benzylcarbinyl 2-methylbutyrateHMDB
beta-Phenethyl alpha-methylbutanoateHMDB
beta-Phenylethyl alpha-methylbutanoateHMDB
Butanoic acid, 2-methyl-, 2-phenylethyl esterHMDB
Butyric acid, 2-methyl-, phenethyl esterHMDB
FEMA 3632HMDB
Phenethyl 2-methylbutanoateHMDB
Phenethyl 2-methylbutyrateHMDB
Phenylethyl 2-methyl butyrateHMDB
Phenylethyl 2-methylbutanoateHMDB
Phenylethyl 2-methylbutyrateHMDB
2-Phenylethyl 2-methylbutanoatedb_source
Beta-phenethyl alpha-methylbutanoatebiospider
Beta-phenylethyl alpha-methylbutanoatebiospider
phenylethyl 2-methylbutanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP3.65ALOGPS
logP3.62ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.58 m³·mol⁻¹ChemAxon
Polarizability23.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O2
IUPAC name2-phenylethyl 2-methylbutanoate
InChI IdentifierInChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChI KeyKVKKTLBBYFABAZ-UHFFFAOYSA-N
Isomeric SMILESCCC(C)C(=O)OCCC1=CC=CC=C1
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
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:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 75.69%; H 8.79%; O 15.51%DFC
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
GC-MS2-Phenylethyl 2-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-6900000000-9602626c2b7551635129Spectrum
GC-MS2-Phenylethyl 2-methylbutanoate, non-derivatized, GC-MS Spectrumsplash10-0udi-6900000000-9602626c2b7551635129Spectrum
Predicted GC-MS2-Phenylethyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9200000000-26dcd55b83a6b159b31fSpectrum
Predicted GC-MS2-Phenylethyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5490000000-f40c55f85625024805852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8910000000-b25aed1c06217f5ccdb82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-47988ef21aa2dcfad86d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2390000000-548b53c13d1cbc09e9d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9820000000-7ab3a073f011268cd7832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbl-9100000000-e0543f0c5ca3c11e31f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-d6527cbf4cdab786572d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9500000000-8a112db7bb9bf6c510142021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9300000000-818706fab9296ddb16a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-2950000000-0508d97c527de26672d02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udl-9600000000-f7a4bc5d4e0dd7a676002021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5306b7278c66c69d5ac82021-09-23View Spectrum
NMRNot Available
ChemSpider ID453710
ChEMBL IDCHEMBL3183389
KEGG Compound IDNot Available
Pubchem Compound ID520148
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37720
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:KTN99-D
EAFUS ID2970
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029301
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
floral
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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.
rose
  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