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Showing NP-Card for 2-Methyl-1-phenyl-2-propanol (NP0047282)

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Record Information
Version2.0
Created at2022-03-17 20:37:35 UTC
Updated at2022-03-17 20:37:36 UTC
NP-MRD IDNP0047282
Secondary Accession NumbersNone
Natural Product 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
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MOLSDFPDBSMILESInChI

MOL for NP0047282 (2-Methyl-1-phenyl-2-propanol)


  Mrv0541 05061306002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0047282 (2-Methyl-1-phenyl-2-propanol)

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3D SDF for NP0047282 (2-Methyl-1-phenyl-2-propanol)

  Mrv0541 05061306002D          

 11 11  0  0  0  0            999 V2000
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047282

> <DATABASE_NAME>
NP-MRD

> <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_KEY>
RIWRBSMFKVOJMN-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.392334331076157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1-phenylpropan-2-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.191708946666666

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.284277117378227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6744571888587627

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.685900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneethanol, α,α-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047282 (2-Methyl-1-phenyl-2-propanol)
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PDB for NP0047282 (2-Methyl-1-phenyl-2-propanol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.770   5.954   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    9   10                                                       
CONECT    9    6    7    8                                                  
CONECT   10    1    2    8   11                                             
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0047282 (2-Methyl-1-phenyl-2-propanol)
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SMILES for NP0047282 (2-Methyl-1-phenyl-2-propanol)
CC(C)(O)CC1=CC=CC=C1
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INCHI for NP0047282 (2-Methyl-1-phenyl-2-propanol)
InChI=1S/C10H14O/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
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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 Mass150.2176 Da
Monoisotopic Mass150.10447 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Theobroma cacaoFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0031570  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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  
Good Scents IDNot Available
References
General ReferencesNot Available