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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:25:52 UTC
Update Date2019-07-23 06:16:21 UTC
HMDB IDHMDB0034556
Secondary Accession Numbers
  • HMDB34556
Metabolite Identification
Common Name3-Acetoxy-3-methyl-1-phenylbutane
Description3-Acetoxy-3-methyl-1-phenylbutane, also known as 2-methyl-4-phenyl-2-butanyl acetate or dimethyl phenethyl carbinyl acetate, 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. 3-Acetoxy-3-methyl-1-phenylbutane is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Acetoxy-3-methyl-1-phenylbutane is a sweet, balsam, and deep tasting compound. Outside of the human body,.
Structure
Data?1563862581
Synonyms
ValueSource
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
2-Methyl-4-phenyl-2-butyl 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 Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-methyl-4-phenylbutan-2-yl acetate
Traditional Name2-methyl-4-phenylbutan-2-yl acetate
CAS Registry Number103-07-1
SMILES
CC(=O)OC(C)(C)CCC1=CC=CC=C1
InChI Identifier
InChI=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
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 Solubility0.013 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
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-9600000000-3b359589af1982a1b9a8Spectrum
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 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
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 IDFDB013068
KNApSAcK IDNot Available
Chemspider ID7351
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7633
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
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.. .