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4316-23-8

4-甲基邻苯二甲酸(4316-23-8)Raman光谱

分子式:C9H8O4

分子量: 180.16

InChI:InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

InChIKey: CWJJAFQCTXFSTA-UHFFFAOYSA-N

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

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    Mass

    MS-IW-4850          
    4-methylphthalic acid
    C9H8O4              (Mass of molecular ion:    180)
    

       Source Temperature: 170 °C
       Sample Temperature: 170 °C
       Direct, 75 eV
    

          17.0       3.9
          18.0      19.0
          27.0       1.2
          28.0       2.7
          37.0       2.2
          38.0       3.2
          39.0       9.0
          40.0       2.2
          43.0       6.0
          43.5       1.5
          44.0       4.9
          44.5       3.3
          45.0      10.0
          49.0       1.2
          50.0       6.3
          51.0       5.3
          53.0       1.0
          59.0       2.3
          61.0       3.7
          62.0       9.7
          63.0      19.2
          64.0       7.9
          65.0       1.1
          73.0       1.0
          74.0       3.5
          75.0       2.6
          77.0       1.5
          85.0       1.8
          86.0       3.0
          87.0       2.4
          88.0       1.3
          89.0      40.7
          90.0      63.8
          91.0       9.8
          92.0       1.5
         118.0     100.0
         119.0      11.9
         136.0       4.4
         161.0       1.2
         162.0      73.1
         163.0       8.4
         180.0       1.4
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C9 H8 O4 0.039 g : 0.5 ml DMSO-d6
    4-methylphthalic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 13.0 B 7.616 C 7.451 D 7.377 E 2.376

         Hz     ppm     Int.
    

       3048.20   7.628    251
       3040.51   7.608    296
       2978.76   7.454    235
       2978.11   7.452    242
       2977.69   7.451    253
       2977.05   7.450    249
       2953.11   7.390    135
       2952.47   7.388    146
       2951.40   7.385    137
       2950.76   7.384    114
       2945.42   7.371    111
       2944.57   7.368    126
       2943.50   7.366    116
       2942.86   7.364    102
        949.61   2.377   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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