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Showing NP-Card for 1-(4-Methylphenyl)ethanol (NP0047955)

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Record Information
Version2.0
Created at2022-03-17 20:48:40 UTC
Updated at2022-03-17 20:48:40 UTC
NP-MRD IDNP0047955
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(4-Methylphenyl)ethanol
Description(±)-1-(4-Methylphenyl)ethanol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group (±)-1-(4-Methylphenyl)ethanol is an extremely weak basic (essentially neutral) compound (based on its pKa) (±)-1-(4-Methylphenyl)ethanol is a sweet, floral, and hawthorn tasting compound. Outside of the human body, (±)-1-(4-Methylphenyl)ethanol is found, on average, in the highest concentration within turmerics. This could make (±)-1-(4-methylphenyl)ethanol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047955 (1-(4-Methylphenyl)ethanol)


  Mrv0541 02241210072D          

 10 10  0  0  0  0            999 V2000
   -1.0912    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0047955 (1-(4-Methylphenyl)ethanol)

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3D SDF for NP0047955 (1-(4-Methylphenyl)ethanol)

  Mrv0541 02241210072D          

 10 10  0  0  0  0            999 V2000
   -1.0912    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -0.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3

> <INCHI_KEY>
JESIHYIJKKUWIS-UHFFFAOYSA-N

> <FORMULA>
C9H12O

> <MOLECULAR_WEIGHT>
136.191

> <EXACT_MASS>
136.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.885638843553865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methylphenyl)ethan-1-ol

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.135892462666667

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.841352267961923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.868192517993454

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.3339

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenemethanol, α,4-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047955 (1-(4-Methylphenyl)ethanol)
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PDB for NP0047955 (1-(4-Methylphenyl)ethanol)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.037   0.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.679  -0.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.679   0.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.679   1.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.679   2.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.037   1.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.395   2.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.050  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.050  -0.769   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.395  -0.045   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0047955 (1-(4-Methylphenyl)ethanol)
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SMILES for NP0047955 (1-(4-Methylphenyl)ethanol)
CC(O)C1=CC=C(C)C=C1
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INCHI for NP0047955 (1-(4-Methylphenyl)ethanol)
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12O
Average Mass136.1910 Da
Monoisotopic Mass136.08882 Da
IUPAC Name1-(4-methylphenyl)ethan-1-ol
Traditional Namebenzenemethanol, α,4-dimethyl-
CAS Registry Number5788-09-0
SMILES
CC(O)C1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
InChI KeyJESIHYIJKKUWIS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Curcuma longaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassToluenes  
Direct ParentToluenes  
Alternative Parents
Substituents
  • Toluene
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic alcohol
    • 

  • 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
logP2.06ALOGPS
logP2.14ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)14.84ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.33 m³·mol⁻¹ChemAxon
Polarizability15.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034378  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012755  
KNApSAcK IDNot Available
Chemspider ID21105886  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available