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Record Information
Version5.0
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 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 a bitter, clean, and cortex tasting compound. 2-Methyl-1-phenyl-2-propanol has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-methyl-1-phenyl-2-propanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-1-phenyl-2-propanol.
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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP10(2.44) g/LALOGPS
logP10(2.19) g/LChemAxon
logS10(-2.1) g/LALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.12931661259
DarkChem[M-H]-130.54131661259
DeepCCS[M+H]+134.22130932474
DeepCCS[M-H]-130.92630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-phenyl-2-propanolCC(C)(O)CC1=CC=CC=C11766.2Standard polar33892256
2-Methyl-1-phenyl-2-propanolCC(C)(O)CC1=CC=CC=C11165.1Standard non polar33892256
2-Methyl-1-phenyl-2-propanolCC(C)(O)CC1=CC=CC=C11174.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-phenyl-2-propanol,1TMS,isomer #1CC(C)(CC1=CC=CC=C1)O[Si](C)(C)C1305.4Semi standard non polar33892256
2-Methyl-1-phenyl-2-propanol,1TBDMS,isomer #1CC(C)(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1536.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b042017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b042018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8bbf9c0e83e2eec402dc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9210000000-70577e6bbade0c44b8292017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-1-phenyl-2-propanol 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-1-phenyl-2-propanol 10V, Positive-QTOFsplash10-001i-1900000000-5e9bbadb56a67d76602f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 20V, Positive-QTOFsplash10-001i-3900000000-f71d664861301fc0583c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 40V, Positive-QTOFsplash10-00l6-7900000000-020c92d497574897632d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 10V, Negative-QTOFsplash10-0002-2900000000-8b7be5bdcf45cfefa8892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 20V, Negative-QTOFsplash10-000w-4900000000-8f6dd11f8f25dcd329602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 40V, Negative-QTOFsplash10-000x-9500000000-afcb8b6b5770f3a6200f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 10V, Positive-QTOFsplash10-001i-6900000000-d3adf27f6f53f51180e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 20V, Positive-QTOFsplash10-0006-9000000000-3e75ac9b00f6b47360bd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 40V, Positive-QTOFsplash10-0006-9000000000-caeac67d0012909d5c4a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 10V, Negative-QTOFsplash10-000t-2900000000-c33eed4321ca252e0e802021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 20V, Negative-QTOFsplash10-0a4i-9100000000-d8b94e55e42c8231b4272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-1-phenyl-2-propanol 40V, Negative-QTOFsplash10-0006-9000000000-52676d7970b142c7a38c2021-09-23Wishart LabView Spectrum
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 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.. .