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Showing metabocard for 1-Methoxy-2-methylbenzene (HMDB0032074)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:36 UTC
Update Date2023-02-21 17:21:36 UTC
HMDB IDHMDB0032074
Secondary Accession Numbers
  • HMDB32074
Metabolite Identification
Common Name1-Methoxy-2-methylbenzene
Description1-Methoxy-2-methylbenzene, also known as 2-methoxytoluene or O-cresol methyl ether, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-2-methylbenzene is a sweet, earthy, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Methoxy-2-methylbenzene.
Structure
Data?1677000096
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032074 (1-Methoxy-2-methylbenzene)

  Mrv0541 05061306202D          

  9  9  0  0  0  0            999 V2000
   -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
    0.7145   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0032074 (1-Methoxy-2-methylbenzene)

HMDB0032074
     RDKit          3D
1-Methoxy-2-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8125   -0.4707    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.3035   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.1257    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.4562    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.7994    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.8800    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.4511   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.8082   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.2695   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.1061   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -1.5413   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.3035    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -2.2199    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -2.8534    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.1925    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.2051   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    2.8722    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    2.6355   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    2.4037    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0032074 (1-Methoxy-2-methylbenzene)

  Mrv0541 05061306202D          

  9  9  0  0  0  0            999 V2000
   -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
    0.7145   -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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032074

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3

> <INCHI_KEY>
DTFKRVXLBCAIOZ-UHFFFAOYSA-N

> <FORMULA>
C8H10O

> <MOLECULAR_WEIGHT>
122.1644

> <EXACT_MASS>
122.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.778047260425577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-2-methylbenzene

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.3289959396666666

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.821410877939317

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.562400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylanisole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032074 (1-Methoxy-2-methylbenzene)

HMDB0032074
     RDKit          3D
1-Methoxy-2-methylbenzene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8125   -0.4707    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    0.3035   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.1257    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.4562    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.7994    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -0.8800    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.4511   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6479    0.8082   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    2.2695   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -0.1061   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -1.5413   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.3035    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -2.2199    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -2.8534    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -1.1925    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584    1.2051   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    2.8722    0.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    2.6355   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837    2.4037    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0032074 (1-Methoxy-2-methylbenzene)

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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    1    5    8                                                  
CONECT    8    6    7    9                                                  
CONECT    9    2    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0032074 (1-Methoxy-2-methylbenzene)

COMPND    HMDB0032074
HETATM    1  C1  UNL     1       2.813  -0.471   0.032  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.662   0.303  -0.029  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.367  -0.126   0.005  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.016  -1.456   0.112  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.317  -1.799   0.140  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.341  -0.880   0.067  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.980   0.451  -0.040  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.648   0.808  -0.069  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.357   2.270  -0.185  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.543  -0.106  -0.747  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.678  -1.541  -0.168  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.273  -0.304   1.050  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.785  -2.220   0.172  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.542  -2.853   0.224  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.393  -1.192   0.092  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.758   1.205  -0.099  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.074   2.872   0.432  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.409   2.636  -1.211  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.684   2.404   0.223  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   13
CONECT    5    6    6   14
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9
CONECT    9   17   18   19
END
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SMILES for HMDB0032074 (1-Methoxy-2-methylbenzene)

COC1=CC=CC=C1C
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INCHI for HMDB0032074 (1-Methoxy-2-methylbenzene)

InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-MethoxytolueneChEBI
2-MethylmethoxybenzeneChEBI
Methyl O-cresyl etherChEBI
Methyl O-tolyl etherChEBI
O-Cresol methyl etherChEBI
O-Cresyl methyl etherChEBI
O-MethoxytolueneChEBI
O-MethylanisoleChEBI
1-Methoxy-2-methyl-benzeneHMDB
2-MethylanisoleHMDB
Anisole, O-methyl- (8ci)HMDB
FEMA 2680HMDB
Methyl O-methylphenyl etherHMDB
Methyl-O-cresolHMDB
O-Methyl-anisoleHMDB
O-MethylanisolHMDB
Chemical FormulaC8H10O
Average Molecular Weight122.1644
Monoisotopic Molecular Weight122.073164942
IUPAC Name1-methoxy-2-methylbenzene
Traditional Name2-methylanisole
CAS Registry Number578-58-5
SMILES
COC1=CC=CC=C1C
InChI Identifier
InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
InChI KeyDTFKRVXLBCAIOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassAnisoles
Direct ParentAnisoles
Alternative Parents
Substituents
  • Phenoxy compound
  • Methoxybenzene
  • Anisole
  • Toluene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-34.1 °CNot Available
Boiling Point170.00 to 172.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility450.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.74Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008787
KNApSAcK IDNot Available
Chemspider ID21105959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethoxytoluene
METLIN IDNot Available
PubChem Compound33637
PDB IDNot Available
ChEBI ID141702
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .