ALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE (CHEM005450)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:02:20 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005450
Identification
Common NameALPHA,ALPHA-DIMETHYLPHENETHYL BUTYRATE
ClassSmall Molecule
Description2-Methyl-1-phenyl-2-propanyl butyrate is a flavouring agent.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-1-phenyl-2-propanyl butyric acidGenerator
1,1-Dimethyl-2-phenylethyl butanoateHMDB
1,1-Dimethyl-2-phenylethyl butyrateHMDB
2-Benzyl-2-propyl butyrateHMDB
alpha,alpha-Dimethylphenethyl alcohol, butyrateHMDB
alpha,alpha-Dimethylphenethyl butyrateHMDB
Benzyl dimethyl carbinyl butyrateHMDB
Benzyl dimethylcarbinyl butyrateHMDB
Benzyl dimethylcarbinyl N-butyrateHMDB
Butanoic acid, 1,1-dimethyl-2-phenylethyl esterHMDB
Butyric acid, alpha,alpha-dimethylphenethyl esterHMDB
Dimethyl benzyl carbinyl butyrateHMDB
Dimethyl benzyl carbinyl N-butyrateHMDB
Dimethylbenzylcarbinyl butyrateHMDB
DMBC ButyrateHMDB
FEMA 2394HMDB
2-Methyl-1-phenylpropan-2-yl butanoic acidGenerator
Chemical FormulaC14H20O2
Average Molecular Mass220.307 g/mol
Monoisotopic Mass220.146 g/mol
CAS Registry Number10094-34-5
IUPAC Name2-methyl-1-phenylpropan-2-yl butanoate
Traditional Name2-methyl-1-phenylpropan-2-yl butanoate
SMILESCCCC(=O)OC(C)(C)CC1=CC=CC=C1
InChI IdentifierInChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3
InChI KeySHSGYHAHMQLYRB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Fatty acid ester
  • Fatty acyl
  • 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 Solubility0.012 g/LALOGPS
logP4.23ALOGPS
logP3.78ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity65.07 m³·mol⁻¹ChemAxon
Polarizability25.53 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)splash10-00dl-9200000000-c7d5914837406e6d5d1eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9200000000-c7d5914837406e6d5d1eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-0b7838efa8ac29639c55Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00e9-6980000000-ae35d4b28557f8a12c9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-7900000000-3b2e22eb2f46e9f85d51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001l-9400000000-4a384a6854631cf9f76fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-5890000000-17b9080616cb4230656dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kk-9820000000-cba7cde061ad0e81886fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9700000000-5067a03971f26b85186aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001l-7900000000-19b079995e7b2dbd8874Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-164fe499ddd4b243f55bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-6d7509e38c69d9880c66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1590000000-fc4b01190f42d60bd91bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06a3-9300000000-665b1465132e686f802aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aou-9300000000-b05020b13eb05e50a8ddSpectrum
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 IDHMDB0040226
FooDB IDFDB019940
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID23294
ChEBI IDNot Available
PubChem Compound ID24915
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.