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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:06 UTC
Update Date2019-07-23 06:09:02 UTC
HMDB IDHMDB0031570
Secondary Accession Numbers
  • HMDB31570
Metabolite Identification
Common Name2-Methyl-1-phenyl-2-propanol
Description2-Methyl-1-phenyl-2-propanol, also known as 1,1-dimethyl-2-phenyl-ethanol or benzyl dimethyl carbinol, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Methyl-1-phenyl-2-propanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-1-phenyl-2-propanol is a bitter, clean, and cortex tasting compound. Outside of the human body, 2-Methyl-1-phenyl-2-propanol has been detected, but not quantified in, cocoa and cocoa products. This could make 2-methyl-1-phenyl-2-propanol a potential biomarker for the consumption of these foods.
Structure
Data?1563862142
Synonyms
ValueSource
1,1-Dimethyl-2-phenyl-ethanolHMDB
1,1-Dimethyl-2-phenylethanolHMDB
1,1-Dimethyl-2-phenylethyl alcoholHMDB
1,1-DimethylphenylethanolHMDB
2-Benzyl-2-propanolHMDB
2-Hydroxy-2-methyl-1-phenylpropaneHMDB
2-Methyl-1-phenylpropan-2-olHMDB
2-Methyl-3-phenyl-2-propanolHMDB
a,a-Dimethylbenzeneethanol, 9ciHMDB
a,a-Dimethylphenethyl alcohol, 8ciHMDB
alpha, alpha-Dimethylphenethyl alcoholHMDB
alpha,alpha-Dimethyl-benzeneethanolHMDB
alpha,alpha-Dimethyl-beta-phenylethyl alcoholHMDB
alpha,alpha-Dimethyl-phenethyl alcoholHMDB
alpha,alpha-DimethylbenzeneethanolHMDB
alpha,alpha-DimethylphenethanolHMDB
alpha,alpha-Dimethylphenethyl alcoholHMDB
alpha,alpha-Dimethylphenylethyl alcoholHMDB
alpha-Dimethyl-alphaHMDB
Alphaalpha-dimethyl-phenethyl alcoholHMDB
Benzyl dimethyl carbinolHMDB
BenzyldimethylcarbinolHMDB
Benzylpropyl alcoholHMDB
beta-Phenyl-tert-butyl alcoholHMDB
Darocur 1173HMDB
DimethylbenzylcarbinolHMDB
DMBCHMDB
FEMA 2393HMDB
Phenyl-tert-butanolHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name2-methyl-1-phenylpropan-2-ol
Traditional Namebenzeneethanol, α,α-dimethyl-
CAS Registry Number100-86-7
SMILES
CC(C)(O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChI KeyRIWRBSMFKVOJMN-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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point24 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.44ALOGPS
logP2.19ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.28ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.69 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b04Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b04Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8bbf9c0e83e2eec402dcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9210000000-70577e6bbade0c44b829Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-5e9bbadb56a67d76602fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f71d664861301fc0583cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-7900000000-020c92d497574897632dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-8b7be5bdcf45cfefa889Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000w-4900000000-8f6dd11f8f25dcd32960Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9500000000-afcb8b6b5770f3a6200fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB008187
KNApSAcK IDNot Available
Chemspider ID7250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7531
PDB IDNot Available
ChEBI ID37001
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .