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121-98-2

4-甲氧基苯甲酸甲酯(121-98-2)质谱(MS)

分子式:C9H10O3

分子量: 166.17

InChI:InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3

InChIKey: DDIZAANNODHTRB-UHFFFAOYSA-N

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

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    Mass

    MS-KW-0255          
    methyl anisate
    C9H10O3             (Mass of molecular ion:    166)
    

       Source Temperature: 230 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       1.8
          28.0       1.2
          38.0       2.1
          39.0       1.3
          50.0       3.1
          51.0       1.7
          53.0       1.0
          62.0       1.2
          63.0       5.3
          64.0       7.1
          65.0       1.0
          74.0       1.3
          75.0       1.5
          76.0       2.2
          77.0      17.6
          78.0       1.5
          79.0       1.4
          92.0      11.3
         107.0      12.1
         108.0       1.2
         135.0     100.0
         136.0       9.0
         165.0       1.4
         166.0      35.1
         167.0       3.5
    

parameter in acetone-d6

400 MHz in CDCl3

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    1H NMR 300 MHz
    C9 H10 O3 1.0 M in acetone-d6
    methyl anisate
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 7.953 D(B) 6.993 J(A,A') 2.20 J(A,B) 8.74 J(A,B') 0.29 J(A',B) 0.29 J(A',B') 8.74 J(B,B') 2.71 D(C) 3.867 D(D) 3.839 SCOTT,K.N. J.MAGN.RESON. 2, 361 (1970)

         Hz     ppm     Int.
    

       2393.30   7.978     24
       2390.49   7.968    217
       2388.44   7.961     72
       2383.55   7.945     74
       2381.47   7.938    230
       2378.66   7.929     27
       2105.18   7.017     27
       2102.37   7.008    230
       2100.29   7.001     74
       2095.40   6.985     72
       2093.36   6.978    217
       2090.55   6.968     24
       1160.11   3.867   1000
       1151.75   3.839   1000
    

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    1H NMR 399.65 MHz
    C9H10O3 0.038 g : 0.5 ml CDCl3
    methyl anisate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.989 B 6.909 C *1 3.878 D *1 3.845

         Hz     ppm     Int.
    

       3200.93   8.007     41
       3198.13   8.000    260
       3196.05   7.995     92
       3191.29   7.983     96
       3189.09   7.978    265
       3186.41   7.971     36
       2769.05   6.927     42
       2766.36   6.920    252
       2764.17   6.915     87
       2759.40   6.903     88
       2757.33   6.898    239
       2754.52   6.891     33
       1550.18   3.878   1000
       1536.87   3.845    919
    

in CDCl3

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KBr disc

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nujol mull

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