Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2018-05-29 18:27:13 UTC
Primary IDFDB008187
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-1-phenyl-2-propanol
Description2-Methyl-1-phenyl-2-propanol is a flavouring ingredient. It is found in cocoa and cocoa products.
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 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H14O
IUPAC name2-methyl-1-phenylpropan-2-ol
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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b04View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-b579a2ed73fc91287b04View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-8bbf9c0e83e2eec402dcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006x-9210000000-70577e6bbade0c44b829View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-5e9bbadb56a67d76602fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-f71d664861301fc0583cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-7900000000-020c92d497574897632dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-2900000000-8b7be5bdcf45cfefa889View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000w-4900000000-8f6dd11f8f25dcd32960View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-9500000000-afcb8b6b5770f3a6200fView in MoNA
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
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