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480-63-7

2,4,6-三甲基苯甲酸(480-63-7)质谱(MS)

分子式:C10H12O2

分子量: 164.2

InChI:InChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)

InChIKey: FFFIRKXTFQCCKJ-UHFFFAOYSA-N

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

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    Mass

    MS-IW-4860          
    2,4,6-trimethylbenzoic acid
    C10H12O2            (Mass of molecular ion:    164)
    

       Source Temperature: 220 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          18.0       1.5
          27.0       2.6
          39.0       6.8
          41.0       5.7
          43.0       2.2
          50.0       2.1
          51.0       7.0
          51.5       1.0
          52.0       2.3
          53.0       3.3
          57.0       1.0
          57.5       2.8
          58.0       4.6
          62.0       1.1
          63.0       3.7
          65.0       6.1
          65.5       1.7
          66.0       1.7
          67.0       1.0
          73.0       4.6
          73.5       1.0
          74.0       1.7
          75.0       1.3
          77.0      12.2
          78.0       4.5
          79.0       4.6
          82.0       2.0
          89.0       1.6
          91.0      19.2
          92.0       2.4
          93.0       2.0
         102.0       1.7
         103.0      11.1
         104.0       4.1
         105.0       9.8
         115.0       7.6
         116.0       2.3
         117.0      23.9
         118.0      36.1
         119.0      44.2
         120.0       5.1
         121.0       1.4
         133.0       1.3
         135.0       1.0
         146.0     100.0
         147.0      42.7
         148.0       6.5
         149.0       4.8
         163.0       3.0
         164.0      80.3
         165.0       9.1
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C10 H12 O2 0.047 g : 0.5 ml CDCl3
    2,4,6-trimethylbenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.25 B 6.875 C 2.420 D 2.284

         Hz     ppm     Int.
    

       1097.25  12.252     57
        616.09   6.880    207
        615.49   6.873    210
        216.70   2.420   1000
        204.57   2.285    422
    

in CDCl3

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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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