ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE (CHEM005403)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:01:47 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005403
Identification
Common NameALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE
ClassSmall Molecule
Description1-Methyl-1-phenylethyl isobutyrate is a flavouring ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Methyl-1-phenylethyl isobutyric acidGenerator
1-Methyl-1-phenylethyl 2-methylpropanoateHMDB
2-Phenylpropan-2-yl 2-methylpropanoateHMDB
2-Phenylpropan-2-yl isobutyrateHMDB
a,a-Dimethylbenzyl isobutyrateHMDB
alpha,alpha-Dimethylbenzyl 2-methylpropanoateHMDB
alpha,alpha-Dimethylbenzyl isobutyrateHMDB
FEMA 2388HMDB
Isobutyric acid, alpha,alpha-dimethylbenzyl esterHMDB
Phenyl dimethyl carbinyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl esterHMDB
2-Phenylpropan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Mass206.281 g/mol
Monoisotopic Mass206.131 g/mol
CAS Registry Number7774-60-9
IUPAC Name2-phenylpropan-2-yl 2-methylpropanoate
Traditional Name2-phenylpropan-2-yl 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)(C)C1=CC=CC=C1
InChI IdentifierInChI=1S/C13H18O2/c1-10(2)12(14)15-13(3,4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChI KeyLQOHUFIIIKBPQC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Phenylpropane
  • 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 Solubility0.032 g/LALOGPS
logP4.06ALOGPS
logP3.59ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity60.28 m³·mol⁻¹ChemAxon
Polarizability23.36 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)splash10-014l-9800000000-1f8955786d281417dab7Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-014l-9800000000-1f8955786d281417dab7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-5900000000-5cd3a1ef990cb50b874fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0290000000-2c97d26c9143f1a06683Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-7590000000-5d1121737c3b872b3bbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9700000000-8ee73bbf8d73e23623afSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-4b3590a18d40d4d58a01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9000000000-36a7c0eafc3e3b5d0650Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9100000000-6eb1513c96b12864468dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-c3ad9498080b6efa8ec5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01bc-9510000000-a8d1d8d08cbca57090c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9300000000-4e1309500784a5825ae8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-97855324ba413585a622Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014l-9800000000-78c9b1305a778b038e33Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5900000000-62a13a24bc7f64b3855bSpectrum
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 IDHMDB0037623
FooDB IDFDB016737
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10005237
ChEBI IDNot Available
PubChem Compound ID11830590
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.