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7151-68-0

3-甲氧基-4-甲基苯甲酸(7151-68-0)质谱(MS)

分子式:C9H10O3

分子量: 166.17

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

InChIKey: CEAVPXDEPGAVDA-UHFFFAOYSA-N

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

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    Mass

    MS-NW-8932          
    3-methoxy-4-methylbenzoic acid
    C9H10O3             (Mass of molecular ion:    166)
    

       Source Temperature: 160 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          27.0       1.7
          39.0       4.5
          41.0       1.6
          43.0       1.1
          45.0       1.0
          50.0       2.2
          51.0       6.7
          52.0       4.2
          53.0       2.6
          55.0       1.6
          62.0       1.1
          63.0       3.7
          65.0       3.7
          66.0       1.0
          67.0       2.7
          77.0      15.4
          78.0       6.6
          79.0       4.3
          89.0       2.9
          90.0       2.2
          91.0      20.4
          92.0       2.5
          93.0       3.1
          95.0       2.0
         105.0       4.8
         106.0       3.0
         107.0       3.7
         109.0       1.2
         119.0       2.3
         120.0       3.1
         121.0      32.3
         122.0       3.8
         123.0       5.6
         134.0       1.3
         135.0       2.7
         136.0       1.4
         137.0       1.3
         149.0       8.9
         150.0       1.0
         151.0      26.4
         152.0       2.6
         165.0       2.3
         166.0     100.0
         167.0      10.1
         168.0       1.0
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C9 H10 O3 0.040 g : 0.5 ml CDCl3
    3-methoxy-4-methylbenzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.3 B 7.650 C 7.536 D 7.22 E 3.889 F 2.277

         Hz     ppm     Int.
    

       1104.17  12.329     38
        690.34   7.709     65
        688.89   7.692     72
        682.82   7.625     85
        681.20   7.607    108
        679.49   7.587     26
        675.56   7.544    153
        674.19   7.528    112
        641.98   7.169     68
        348.38   3.890   1000
        204.05   2.279    561
        199.10   2.224     25
    

in CDCl3

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KBr disc

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nujol mull

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