Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2019-11-26 03:02:14 UTC
Primary IDFDB008187
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number100-86-7
Structure
Thumb
Synonyms
SynonymSource
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
α,α-Dimethyl-β-phenylethyl alcoholbiospider
α,α-Dimethylphenethanolbiospider
α,α-Dimethylphenethyl alcoholbiospider
α,α-Dimethylphenylethyl alcoholbiospider
β-Phenyl-tert-butyl alcoholbiospider
a,a-Dimethylbenzeneethanol, 9CIdb_source
a,a-Dimethylphenethyl alcohol, 8CIdb_source
Beta-phenyl-tert-butyl alcoholbiospider
Predicted PropertiesNot Available
Chemical FormulaC10H14O
IUPAC name
InChI IdentifierInChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChI KeyRIWRBSMFKVOJMN-UHFFFAOYSA-N
Isomeric SMILESCC(C)(O)CC1=CC=CC=C1
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.96%; H 9.39%; O 10.65%DFC
Melting PointMp 24°DFC
Boiling PointBp1 58°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.5170 (supercooled liq.)DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Methyl-1-phenyl-2-propanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b579a2ed73fc91287b04Spectrum
GC-MS2-Methyl-1-phenyl-2-propanol, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-b579a2ed73fc91287b04Spectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-8bbf9c0e83e2eec402dcSpectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9210000000-70577e6bbade0c44b829Spectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methyl-1-phenyl-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-5e9bbadb56a67d76602f2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f71d664861301fc0583c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-7900000000-020c92d497574897632d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-8b7be5bdcf45cfefa8892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000w-4900000000-8f6dd11f8f25dcd329602016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9500000000-afcb8b6b5770f3a6200f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-6900000000-d3adf27f6f53f51180e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-3e75ac9b00f6b47360bd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-caeac67d0012909d5c4a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000t-2900000000-c33eed4321ca252e0e802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9100000000-d8b94e55e42c8231b4272021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-52676d7970b142c7a38c2021-09-23View Spectrum
NMRNot Available
ChemSpider ID7250
ChEMBL IDCHEMBL3183743
KEGG Compound IDNot Available
Pubchem Compound ID7531
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31570
CRC / DFC (Dictionary of Food Compounds) IDDDJ57-O:DDJ57-O
EAFUS ID1021
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004411
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cortex
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rhubarb
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference