2-METHYL-4-PHENYL-2-BUTYL ACETATE (CHEM006702)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:16:49 UTC
Update Date2026-03-31 21:52:02 UTC
Accession NumberCHEM006702
Identification
Common Name2-METHYL-4-PHENYL-2-BUTYL ACETATE
ClassSmall Molecule
Description3-Acetoxy-3-methyl-1-phenylbutane is a flavouring ingredien
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-Methyl-4-phenyl-2-butyl acetateMeSH
1,1-Dimethyl-3-phenylpropan-1-yl acetateHMDB
1,1-Dimethyl-3-phenylpropyl acetateHMDB
2-Butanol, 2-methyl-4-phenyl-, acetateHMDB
2-Methyl-4-phenyl-2-butanyl acetateHMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) esterHMDB
alpha,alpha-Dimethylbenzenepropanol acetateHMDB
alpha,alpha-Dimethylbenzenepropyl acetateHMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetateHMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetateHMDB
CentifoliaHMDB
Dimethyl phenethyl carbinyl acetateHMDB
Dimethylphenethylcarbinyl acetateHMDB
Dimethylphenylethylcarbinyl acetateHMDB
Dmpec acetateHMDB
FEMA 2735HMDB
Phenyl-tert-amyl acetateHMDB
Phenylethyl dimethyl carbinyl acetateHMDB
2-Methyl-4-phenylbutan-2-yl acetic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Mass206.281 g/mol
Monoisotopic Mass206.131 g/mol
CAS Registry Number103-07-1
IUPAC Name2-methyl-4-phenylbutan-2-yl acetate
Traditional Name2-methyl-4-phenylbutan-2-yl acetate
SMILESCC(=O)OC(C)(C)CCC1=CC=CC=C1
InChI IdentifierInChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChI KeyZXFNOEJFYLQUSB-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 Solubility0.013 g/LALOGPS
logP3.81ALOGPS
logP3.08ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.44 m³·mol⁻¹ChemAxon
Polarizability23.79 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-9600000000-3b359589af1982a1b9a8Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000x-9600000000-3b359589af1982a1b9a8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-c06e5b2912669be5d7f6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-3960000000-55e0457946353a942714Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-5900000000-376f7ba98cd9cb74bc84Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-7639267787f62d7cc317Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3980000000-62811dbae5835343bf1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bt9-7920000000-28d75a5f34f5b8e9b948Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9600000000-35c95fab194dcb1c7df0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0871bcd8fde1a2598148Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9500000000-953968108a43719be296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4s-9400000000-f4b89447893883f342a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9400000000-11a143327461c0251653Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9400000000-9953168b74f3665c1ed7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9800000000-e08da1e526f27109dcffSpectrum
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 IDHMDB0034556
FooDB IDFDB013068
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID7351
ChEBI IDNot Available
PubChem Compound ID7633
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.