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Record Information
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:25 UTC
Update Date2019-07-23 06:17:31 UTC
Secondary Accession Numbers
  • HMDB35017
Metabolite Identification
Common Name2-Phenylethyl 3-methylbutanoate
Description2-Phenylethyl 3-methylbutanoate, also known as 2-phenylethyl isovalerate or benzyl carbinyl isovalerianate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-Phenylethyl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
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
Isovaleric acid, phenethyl esterHMDB
Phenethyl 3-methylbutyrateHMDB
Phenethyl isopentanoateHMDB
Phenethyl isovalerateHMDB
Phenethyl isovalerianateHMDB
Phenyl ethyl 3-methyl-butanoateHMDB
Phenylethyl 3-methylbutyrateHMDB
Phenylethyl isovalerateHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-phenylethyl 3-methylbutanoate
Traditional Name2-phenylethyl 3-methylbutanoate
CAS Registry Number140-26-1
InChI Identifier
Chemical Taxonomy
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
  • 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

Route of exposure:


Biological location:


Naturally occurring process:


Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility0.021 g/LALOGPS
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
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c3Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9300000000-8a7bc5db4e852eb63cf7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-7690000000-2995d33bda3b8672ee4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9600000000-416b39213a2f1e4f1b55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-d881570d505b604bad57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-8490000000-e6639a9b1eea11b2660bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-9610000000-35cdbe3ab074f1b26725Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kau-9100000000-c31158f98394d43de06aSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013622
KNApSAcK IDNot Available
Chemspider ID8462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8792
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.