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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:22 UTC
Update Date2019-07-23 06:24:24 UTC
HMDB IDHMDB0037640
Secondary Accession Numbers
  • HMDB37640
Metabolite Identification
Common Name2-Methyl-4-phenyl-2-butyl 2-methylpropanoate
Description2-Methyl-4-phenyl-2-butyl 2-methylpropanoate, also known as dimethyl(phenylethyl)carbinyl isobutyrate or 1,1-dimethyl-3-phenylpropyl isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a flavouring ingredient with a fruit juice flavour. 2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a sweet, floral, and fruity tasting compound.
Structure
Data?1563863064
Synonyms
ValueSource
2-Methyl-4-phenyl-2-butyl 2-methylpropanoic acidGenerator
1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateHMDB
1,1-Dimethyl-3-phenylpropyl isobutyrateHMDB
2-Methyl-4-phenyl-2-butyl isobutyrateHMDB
Dimethyl phenethyl carbinyl isobutyrateHMDB
Dimethyl(phenylethyl)carbinyl isobutyrateHMDB
Dimethylphenyl ethylcarbinyl isobutyrateHMDB
Dmpec 2-methylpropanoateHMDB
Dmpec isobutyrateHMDB
FEMA 2736HMDB
Isobutyric acid, 1,1-dimethyl-3-phenylpropyl esterHMDB
Phenylethyl dimethyl carbinyl isobutyrateHMDB
2-Methyl-4-phenylbutan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
Traditional Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
CAS Registry Number10031-71-7
SMILES
CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H22O2/c1-12(2)14(16)17-15(3,4)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChI KeyWCEXWNUHYPYHDN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP4.61ALOGPS
logP4.32ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity69.64 m³·mol⁻¹ChemAxon
Polarizability27.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-9768ee774beb04d68f95Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-9768ee774beb04d68f95Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-11e3b38d42fa2b4f0f50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-8890000000-bbb417232562c0b253bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-9800000000-36a12cc0c47110412d47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-eb407912cb852c0b589dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2590000000-13f399eb1180fc349b81Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-9440000000-08e6305865ccd7ac7b84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000j-9400000000-4189604b635e2e0c7c79Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
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 IDFDB016756
KNApSAcK IDNot Available
Chemspider ID55370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61446
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .