Record Information
Version1.0
Creation date2010-04-08 22:10:49 UTC
Update date2015-07-20 23:01:01 UTC
Primary IDFDB013622
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Phenylethyl 3-methylbutanoate
DescriptionFood flavour. Found in mint oils, alcoholic beverages and other sources
CAS Number140-26-1
Structure
Thumb
Synonyms
SynonymSource
2-Phenylethyl 3-methylbutanoic acidGenerator
2-Phenylethyl 3-methylbutirateHMDB
2-Phenylethyl isopentanoateHMDB
2-Phenylethyl isovalerateHMDB
Benzyl carbinyl isovalerianateHMDB
Benzylcarbinyl 3-methylbutanoateHMDB
Benzylcarbinyl isopentanoateHMDB
Benzylcarbinyl isovalerateHMDB
beta -Phenylethyl isovalerateHMDB
beta-Phenylethyl isovalerateHMDB
Butanoic acid, 3-methyl-, 2-phenylethyl esterHMDB
FEMA 2871HMDB
Isovaleric acid, phenethyl esterHMDB
Phenethyl 3-methylbutyrateHMDB
Phenethyl isopentanoateHMDB
Phenethyl isovalerateHMDB
Phenethyl isovalerianateHMDB
Phenyl ethyl 3-methyl-butanoateHMDB
Phenylethyl 3-methylbutyrateHMDB
Phenylethyl isovalerateHMDB
β-phenylethyl isovaleratebiospider
2-Phenylethyl 3-methylbutanoatedb_source
2-phenylethyl isovaleratebiospider
Beta-phenylethyl isovaleratebiospider
phenylethyl 3-methylbutyratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.65ALOGPS
logP3.37ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability23.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H18O2
IUPAC name2-phenylethyl 3-methylbutanoate
InChI IdentifierInChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyJIMGVOCOYZFDKB-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=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 PointBp 263°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.98DFC
Refractive Indexn20D 1.4855DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9300000000-8a7bc5db4e852eb63cf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7690000000-2995d33bda3b8672ee4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9600000000-416b39213a2f1e4f1b55View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-d881570d505b604bad57View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-8490000000-e6639a9b1eea11b2660bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9610000000-35cdbe3ab074f1b26725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kau-9100000000-c31158f98394d43de06aView in MoNA
ChemSpider ID8462
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8792
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35017
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:JFP60-Q
EAFUS ID2969
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1010091
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.
fruity
  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.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference