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Showing NP-Card for 2,6-Dimethoxy-4-methylphenol (NP0337339)

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Record Information
Version2.0
Created at2024-09-11 10:24:02 UTC
Updated at2024-09-11 10:24:02 UTC
NP-MRD IDNP0337339
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-Dimethoxy-4-methylphenol
Description2,6-Dimethoxy-4-methylphenol, also known as 2,6-dimethoxy-p-cresol or 4-methyl-2,6-dimethoxyphenol, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2,6-Dimethoxy-4-methylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethoxy-4-methylphenol is a caramel, eugenol, and medicinal tasting compound. Outside of the human body, 2,6-Dimethoxy-4-methylphenol has been detected, but not quantified in, fishes. This could make 2,6-dimethoxy-4-methylphenol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337339 (2,6-Dimethoxy-4-methylphenol)


  Mrv0541 02241217082D          

 12 12  0  0  0  0            999 V2000
   -1.0318    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for NP0337339 (2,6-Dimethoxy-4-methylphenol)

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3D SDF for NP0337339 (2,6-Dimethoxy-4-methylphenol)

  Mrv0541 02241217082D          

 12 12  0  0  0  0            999 V2000
   -1.0318    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -1.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3

> <INCHI_KEY>
ZFBNNSOJNZBLLS-UHFFFAOYSA-N

> <FORMULA>
C9H12O3

> <MOLECULAR_WEIGHT>
168.1898

> <EXACT_MASS>
168.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.744913627019038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethoxy-4-methylphenol

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.8677593523333331

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.752903011746964

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601533681151319

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
46.0065

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethoxy-4-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337339 (2,6-Dimethoxy-4-methylphenol)
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PDB for NP0337339 (2,6-Dimethoxy-4-methylphenol)
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  O   UNK     0      -1.926   0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.539  -0.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.693   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.080  -0.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.468  -2.697   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.926  -2.697   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.539  -1.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.693  -2.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.080  -1.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.468  -2.697   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.693   1.926   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.539   2.697   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    9                                                       
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0337339 (2,6-Dimethoxy-4-methylphenol)
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SMILES for NP0337339 (2,6-Dimethoxy-4-methylphenol)
COC1=CC(C)=CC(OC)=C1O
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INCHI for NP0337339 (2,6-Dimethoxy-4-methylphenol)
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
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Synonyms
ValueSource
2,6-Dimethoxy-4-methyl-phenolHMDB
2,6-Dimethoxy-4-methylphenol, 9ciHMDB
2,6-Dimethoxy-p-cresolHMDB
4-Methyl-2,6-dimethoxyphenolHMDB
4-Methyl-2,6-dimethoxyphenol (4-methylsyringol)HMDB
4-MethylsyringolHMDB
FEMA 3704HMDB
Phenol, 4-methyl-2,6-dimethoxyHMDB
Syringol, 4-methylHMDB
Chemical FormulaC9H12O3
Average Mass168.1898 Da
Monoisotopic Mass168.07864 Da
IUPAC Name2,6-dimethoxy-4-methylphenol
Traditional Name2,6-dimethoxy-4-methylphenol
CAS Registry NumberNot Available
SMILES
COC1=CC(C)=CC(OC)=C1O
InChI Identifier
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3
InChI KeyZFBNNSOJNZBLLS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub ClassMethoxyphenols  
Direct ParentMethoxyphenols  
Alternative Parents
Substituents
  • Methoxyphenol
    • 

  • Dimethoxybenzene
    • 

  • M-dimethoxybenzene
    • 

  • Anisole
    • 

  • Phenoxy compound
    • 

  • P-cresol
    • 

  • Phenol ether
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • Toluene
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.71ALOGPS
logP1.87ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.75ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.01 m³·mol⁻¹ChemAxon
Polarizability17.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029680  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000865  
KNApSAcK IDNot Available
Chemspider ID210530  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound240925  
PDB IDNot Available
ChEBI ID446746  
Good Scents IDNot Available
References
General ReferencesNot Available