Record Information
Version1.0
Creation date2010-04-08 22:12:41 UTC
Update date2018-05-29 01:28:38 UTC
Primary IDFDB016849
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 2-methylbutanoate
DescriptionIsolated from Mentha cardiaca, Alpinia officinarum (lesser galangal) and cider. Food flavouring ingredient. 2-Phenylethyl 2-methylbutanoate is found in alcoholic beverages and herbs and spices.
CAS Number24817-51-4
Structure
Thumb
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-3.9ALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-6900000000-9602626c2b7551635129View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-6900000000-9602626c2b7551635129View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-26dcd55b83a6b159b31fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5490000000-f40c55f8562502480585View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8910000000-b25aed1c06217f5ccdb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-47988ef21aa2dcfad86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-2390000000-548b53c13d1cbc09e9d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-9820000000-7ab3a073f011268cd783View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbl-9100000000-e0543f0c5ca3c11e31f5View in MoNA
ChemSpider ID453710
ChEMBL IDNot Available
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
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