2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE (CHEM006703)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:49 UTC
Update Date2016-11-09 01:09:47 UTC
Accession NumberCHEM006703
Identification
Common Name2-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE
ClassSmall Molecule
Description2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a flavouring ingredient with a fruit juice flavour.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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 Mass234.334 g/mol
Monoisotopic Mass234.162 g/mol
CAS Registry Number10031-71-7
IUPAC Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
Traditional Name2-methyl-4-phenylbutan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-7ce85186c26605675bd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-951885fa2f0018a3b1aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002v-9600000000-94516a36c03a8432ac14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-f3f7790b85714d155c92Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9600000000-e09e3457b0482b5c0605Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9700000000-855d41d9c3258e6391baSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037640
FooDB IDFDB016756
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55370
ChEBI IDNot Available
PubChem Compound ID61446
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.