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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:02 UTC
Update Date2019-07-23 06:09:42 UTC
HMDB IDHMDB0031866
Secondary Accession Numbers
  • HMDB31866
Metabolite Identification
Common Name2-Methyl-4-phenyl-2-butanol
Description2-Methyl-4-phenyl-2-butanol, also known as dimethyl phenylethyl carbinol or 1,1-dimethyl-3-phenyl-1-propanol, 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. 2-Methyl-4-phenyl-2-butanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-4-phenyl-2-butanol is a clean, fresh, and green tasting compound. Outside of the human body,.
Structure
Data?1563862182
Synonyms
ValueSource
1, 1-Dimethyl-3-phenyl-1-propanolHMDB
1,1-Dimethyl-3-phenyl-1-propanolHMDB
1,1-Dimethyl-3-phenylpropanolHMDB
1,1-Dimethyl-3-phenylpropyl alcoholHMDB
1-Propanol, 1,1-dimethyl-3-phenyl- (8ci)HMDB
2-(2-Phenylethyl)-2-propanolHMDB
2-Methyl-4-phenylbutan-2-olHMDB
2-Phenethyl-2-propanolHMDB
a,a-Dimethylbenzenepropanol, 9ciHMDB
alpha,alpha-Dimethyl-benzenepropanolHMDB
alpha,alpha-Dimethyl-gamma-phenylpropyl alcoholHMDB
alpha,alpha-DimethylbenzenepropanolHMDB
Benzyl-t-butanolHMDB
Benzyl-tert-butanolHMDB
Dimethyl phenylethyl carbinolHMDB
DimethylphenethylcarbinolHMDB
Dimethylphenylethyl carbinolHMDB
DimethylphenylethylcarbinolHMDB
FEMA 3629HMDB
Imethyl phenyl ethyl carbinolHMDB
Phenethyl dimethyl carbinolHMDB
Phenylethyl dimethyl carbinolHMDB
2-Methyl-4-phenyl-2-butanolMeSH
Chemical FormulaC11H16O
Average Molecular Weight164.2441
Monoisotopic Molecular Weight164.120115134
IUPAC Name2-methyl-4-phenylbutan-2-ol
Traditional Namebenzenepropanol, α,α-dimethyl-
CAS Registry Number103-05-9
SMILES
CC(C)(O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
InChI KeyYXVSKJDFNJFXAJ-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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point29 - 30 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.9ALOGPS
logP2.64ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)15.39ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.29 m³·mol⁻¹ChemAxon
Polarizability19.67 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)splash10-0537-9500000000-ad1fba1549481a617c70Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0537-9500000000-ad1fba1549481a617c70Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-502668bce8d9ebf30477Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9310000000-a23babc740544f5d587fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-c66c402ded7d57ff65cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-5900000000-d9db5c16acf4303033d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-da5a870ab17e7d868a4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-6dd5c45b346ed540c18dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-0900000000-e6894bcb650193222138Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05bb-6900000000-433f8c3c423d56d760a8Spectrum
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 IDFDB008550
KNApSAcK IDNot Available
Chemspider ID7350
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7632
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.. .