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间甲基苯甲酸(99-04-7)质谱(MS)

产品名称:间甲基苯甲酸

CAS:99-04-7

分子式:C8H8O2

分子量: 136.15

InChI:InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey: GPSDUZXPYCFOSQ-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(C)=C1


  • Mass

    MS-NW-1560          
    m-toluic acid
    C8H8O2              (Mass of molecular ion:    136)
    

       Source Temperature: 240 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          27.0       2.2
          37.0       1.4
          38.0       2.9
          39.0      14.5
          40.0       1.3
          41.0       2.6
          43.0       1.6
          45.0       2.9
          45.5       1.4
          50.0       4.8
          51.0       6.7
          52.0       1.7
          53.0       1.5
          59.0       1.8
          61.0       1.7
          62.0       4.3
          63.0      10.3
          64.0       2.6
          65.0      19.2
          66.0       1.4
          74.0       1.4
          75.0       1.1
          77.0       4.5
          79.0       1.8
          86.0       1.1
          89.0       7.5
          90.0       8.0
          91.0     100.0
          92.0      19.1
          93.0       1.3
         105.0       1.2
         107.0       2.1
         118.0       4.0
         119.0      42.0
         120.0       4.0
         135.0       5.1
         136.0      74.6
         137.0       6.4
    

90 MHz in CDCl3

400 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C8 H8 O2 0.042 g : 0.5 ml CDCl3
    m-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.45 B 7.94 C 7.92 D 7.40 E 7.32 F 2.411

         Hz     ppm     Int.
    

       1114.94  12.450     97
        713.42   7.966    100
        712.73   7.959    111
        711.28   7.942    222
        710.60   7.935    234
        709.06   7.918    166
        708.46   7.911    162
        706.92   7.894     77
        706.32   7.887     91
        705.81   7.881     83
        704.61   7.868     47
        667.19   7.450     23
        666.67   7.444     23
        663.00   7.403    310
        662.49   7.398    310
        660.86   7.379    104
        659.50   7.364    139
        656.08   7.326    176
        648.39   7.240     44
        215.93   2.412   1000
    


  • 1H NMR 399.65 MHz
    C8 H8 O2 0.041 g : 0.5 ml CDCl3
    m-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.7 B 7.94 C 7.93 D 7.410 E 7.356 F 2.410

         Hz     ppm     Int.
    

       3172.26   7.938    344
       3171.71   7.937    357
       3164.20   7.918    138
       2966.75   7.424     86
       2966.20   7.422     86
       2965.47   7.421     69
       2958.87   7.404    156
       2946.23   7.373    137
       2945.13   7.370    106
       2938.36   7.353    163
       2931.58   7.336     43
       2930.30   7.333     79
        963.27   2.411   1000
    

in CDCl3



CCl4 solution



KBr disc



nujol mull



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