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Record Information
Version5.0
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 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 a clean, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butanol.
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point29 - 30 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP10(2.9) g/LALOGPS
logP10(2.64) g/LChemAxon
logS10(-2.5) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.52331661259
DarkChem[M-H]-134.32931661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-4-phenyl-2-butanol,1TMS,#1CC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C1414.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
2-Methyl-4-phenyl-2-butanol,1TBDMS,#1CC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1648.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized)splash10-0537-9500000000-ad1fba1549481a617c702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized)splash10-0537-9500000000-ad1fba1549481a617c702018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9100000000-502668bce8d9ebf304772017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9310000000-a23babc740544f5d587f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOFsplash10-0002-1900000000-c66c402ded7d57ff65cf2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOFsplash10-0005-5900000000-d9db5c16acf4303033d02016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOFsplash10-0006-9200000000-da5a870ab17e7d868a4e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOFsplash10-03di-0900000000-6dd5c45b346ed540c18d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOFsplash10-03dj-0900000000-e6894bcb6501932221382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOFsplash10-05bb-6900000000-433f8c3c423d56d760a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOFsplash10-0006-9300000000-a6f86d62301cb2bafdb92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOFsplash10-052f-9400000000-878bc297b0d9a21edfa52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOFsplash10-05po-9400000000-8754588eb8cf1635d2092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOFsplash10-01ot-0900000000-27f03a729c731787976f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOFsplash10-03di-0900000000-cd4d0025ac9d554cd11b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOFsplash10-004i-9500000000-c8b764b2eb9379d5abde2021-09-23Wishart LabView Spectrum
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
MarkerDB IDNot Available
Good Scents 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.. .