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

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Download

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

$$$$
Download

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
PropertyValueSource
Water Solubility0.62 g/LALOGPS
logP2.6ALOGPS
logP2.33ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.56 m³·mol⁻¹ChemAxon
Polarizability13.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.07831661259
DarkChem[M-H]-122.94831661259
DeepCCS[M+H]+126.76930932474
DeepCCS[M-H]-124.22830932474
DeepCCS[M-2H]-160.6830932474
DeepCCS[M+Na]+135.54930932474
AllCCS[M+H]+122.132859911
AllCCS[M+H-H2O]+117.132859911
AllCCS[M+NH4]+126.632859911
AllCCS[M+Na]+128.032859911
AllCCS[M-H]-122.032859911
AllCCS[M+Na-2H]-124.132859911
AllCCS[M+HCOO]-126.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-2-methylbenzeneCOC1=CC=CC=C1C1388.2Standard polar33892256
1-Methoxy-2-methylbenzeneCOC1=CC=CC=C1C980.9Standard non polar33892256
1-Methoxy-2-methylbenzeneCOC1=CC=CC=C1C1011.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bca2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da87242017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579fe2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-05i3-9400000000-3b1219b1f5ef72ae8bca2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-3900000000-6946b8ce60a292dc8ca32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-9800000000-fb99f44d23178994142f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene CI-B (Non-derivatized)splash10-00di-0900000000-fd744e4c067e97da87242018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-2-methylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-4265bf894117634579fe2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-2-methylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fr-8900000000-ce8e38628d32a77894bf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-2-methylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 10V, Positive-QTOFsplash10-00di-0900000000-0a5d5c13f083889e79392015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 20V, Positive-QTOFsplash10-00di-1900000000-3ed00820c4c3515578b42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 40V, Positive-QTOFsplash10-014i-9100000000-1a895ab17a6174a9e00d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 10V, Negative-QTOFsplash10-00di-0900000000-4ee476ba51259202e5682015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 20V, Negative-QTOFsplash10-00di-0900000000-1919bdc2e5c4becade4c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 40V, Negative-QTOFsplash10-0a4i-9500000000-8c239a1c17747f15c9862015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 10V, Negative-QTOFsplash10-00di-0900000000-99acd0a74fdc923b28382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 20V, Negative-QTOFsplash10-00di-1900000000-dac065e58f763d164b3a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 40V, Negative-QTOFsplash10-0006-9000000000-d61af5cfe142f2f43e2b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 10V, Positive-QTOFsplash10-00di-1900000000-57f9eb58081de41476662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 20V, Positive-QTOFsplash10-004i-9000000000-991064198c507fbb40402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-2-methylbenzene 40V, Positive-QTOFsplash10-0fbc-9000000000-19a1e2adfd92bde6df522021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .