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118-90-1

邻甲基苯甲酸(118-90-1)核磁图(1HNMR)

产品名称:邻甲基苯甲酸

CAS:118-90-1

分子式:C8H8O2

分子量: 136.15

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

InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC=C1C

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    Mass

    MS-NW-1705          
    o-toluic acid
    C8H8O2              (Mass of molecular ion:    136)
    

       Source Temperature: 240 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       2.6
          26.0       1.5
          27.0       6.0
          28.0       7.1
          29.0       1.6
          32.0       1.7
          37.0       3.8
          38.0       7.8
          39.0      34.3
          40.0       3.2
          41.0       5.3
          43.0       3.1
          44.0       1.8
          45.0       6.6
          45.5       2.5
          49.0       1.8
          50.0      12.0
          51.0      18.1
          52.0       4.2
          53.0       4.2
          59.0       6.0
          61.0       4.7
          62.0      11.6
          63.0      27.0
          64.0       7.5
          65.0      38.1
          66.0       2.6
          74.0       3.6
          75.0       2.6
          76.0       1.5
          77.0      13.3
          78.0       2.0
          79.0       4.3
          85.0       1.5
          86.0       2.5
          87.0       1.8
          89.0      23.0
          90.0      78.7
          91.0     100.0
          92.0       9.9
         105.0       1.8
         107.0       1.8
         118.0      85.0
         119.0      27.5
         120.0       2.2
         135.0       2.7
         136.0      59.5
         137.0       5.5
    

400 MHz in CDCl3

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H8 O2 0.036 g : 0.5 ml CDCl3
    o-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.8 B 8.070 C 7.439 D 7.27 E 7.27 F 2.660

         Hz     ppm     Int.
    

       3230.14   8.083    107
       3228.68   8.079    140
       3221.35   8.061    143
       3220.43   8.059    123
       2981.40   7.461     66
       2980.12   7.457     68
       2973.89   7.442    151
       2972.98   7.439    120
       2966.56   7.423     99
       2965.10   7.420     94
       2914.00   7.292     98
       2906.67   7.274    326
       2898.98   7.254    224
       1063.28   2.661   1000
    

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    1H NMR 89.56 MHz
    C8 H8 O2 0.039 g : 0.5 ml DMSO-d6
    o-toluic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.4 B 8.07 C 7.42 D 7.35 to 7.16 E 2.662

         Hz     ppm     Int.
    

       1109.30  12.387    255
        728.37   8.133     83
        726.23   8.109     87
        723.84   8.083     44
        720.08   8.041    100
        718.63   8.025    120
        674.11   7.527     34
        668.47   7.464     73
        666.25   7.440     65
        664.20   7.417     45
        663.51   7.409     41
        661.72   7.389    176
        659.75   7.367    164
        657.02   7.337    147
        656.59   7.332    146
        654.37   7.307    137
        653.77   7.300    144
        652.83   7.290    158
        652.23   7.283    170
        651.21   7.272    133
        650.70   7.266    136
        650.18   7.260    123
        647.45   7.230    107
        646.94   7.224     85
        646.25   7.216     72
        645.48   7.208     65
        644.89   7.201     65
        642.07   7.170     42
        641.72   7.166     40
        238.49   2.663   1000
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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4880 A,200 M,powder

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