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83-40-9

3-甲基水杨酸(83-40-9)红外图谱(IR2)

产品名称:3-甲基水杨酸

CAS:83-40-9

分子式:C8H8O3

分子量: 152.15

InChI:InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)

InChIKey: WHSXTWFYRGOBGO-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=CC(C)=C1O

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    Mass

    MS-NW-0399          
    3-methylsalicylic acid
    C8H8O3              (Mass of molecular ion:    152)
    

       Source Temperature: 150 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          18.0       2.4
          27.0       4.3
          28.0       2.1
          29.0       1.0
          37.0       1.4
          38.0       3.2
          39.0       9.7
          40.0       1.0
          41.0       1.0
          45.0       1.7
          50.0       5.4
          51.0      15.1
          52.0       9.1
          52.5       2.6
          53.0       5.0
          55.0       1.3
          62.0       1.8
          63.0       4.0
          64.0       1.0
          66.0       1.5
          67.0       3.8
          74.0       1.5
          75.0       1.3
          76.0       3.9
          77.0      20.5
          78.0      26.8
          79.0       3.2
         105.0      25.8
         106.0      96.2
         107.0       8.9
         120.0       1.0
         133.0       4.4
         134.0     100.0
         135.0      11.3
         136.0       1.1
         152.0      67.6
         153.0       6.1
    

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C8 H8 O3 0.042 g : 0.5 ml CDCl3
    3-methylsalicylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.4 B 7.666 C 7.388 D 6.832 E 2.202

         Hz     ppm     Int.
    

        692.23   7.730     85
        691.68   7.724     87
        690.40   7.709    105
        689.85   7.703     97
        684.35   7.642    104
        683.81   7.636    105
        682.52   7.621    125
        681.97   7.615    116
        667.22   7.450     77
        666.40   7.441     91
        665.39   7.430     92
        664.57   7.421     79
        659.80   7.368    111
        659.07   7.359    129
        658.06   7.348    111
        657.24   7.339     92
        618.76   6.909    166
        610.97   6.822    212
        603.55   6.740    104
        197.34   2.204   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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