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610-09-3

六氢邻苯二甲酸(610-09-3)Raman光谱

产品名称:六氢邻苯二甲酸

CAS:610-09-3

分子式:C8H12O4

分子量: 172.18

InChI:InChI=1/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+

InChIKey: QSAWQNUELGIYBC-OLQVQODUNA-N

Smiles:[C@@H]1(C(O)=O)CCCC[C@@H]1C(O)=O |&1:0,8,r|

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    Mass

    MS-NW-0391          
    cis-1,2-cyclohexanedicarboxylic acid
    C8H12O4             (Mass of molecular ion:    172)
    

       Source Temperature: 160 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          17.0       1.3
          18.0       6.4
          26.0       1.9
          27.0      15.8
          28.0       3.3
          29.0       7.1
          31.0       1.4
          38.0       1.4
          39.0      20.7
          40.0       3.4
          41.0      29.0
          42.0       2.6
          43.0      11.7
          44.0       1.1
          45.0       7.9
          47.0       1.1
          50.0       2.0
          51.0       4.3
          52.0       2.3
          53.0      12.4
          54.0      28.7
          55.0      12.1
          56.0       2.9
          57.0       2.8
          60.0       2.5
          65.0       2.1
          66.0       9.5
          67.0      47.5
          68.0      11.9
          69.0       3.0
          70.0       1.7
          71.0       1.2
          73.0      10.6
          77.0       4.5
          78.0       1.0
          79.0      12.8
          80.0      31.4
          81.0      90.8
          82.0      36.0
          83.0       3.6
          84.0       1.3
          85.0       1.7
          86.0       4.8
          87.0       5.5
          94.0       2.6
          95.0       4.4
          97.0       8.6
          98.0       2.0
          99.0       8.3
         100.0       3.7
         107.0       1.1
         108.0      47.5
         109.0       7.2
         110.0       1.3
         111.0       4.7
         112.0       5.4
         113.0       1.0
         117.0       1.2
         125.0       2.1
         126.0     100.0
         127.0       9.2
         128.0       5.1
         136.0       2.8
         154.0      31.2
         155.0       3.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H12 O4 0.044 g : 0.5 ml DMSO-d6
    cis-1,2-cyclohexanedicarboxylic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.04 B 2.67 C 1.87 D 1.67 E 1.37 ASSIGNED BY C-H COSY.

         Hz     ppm     Int.
    

       4809.95  12.036    520
       1072.44   2.684    639
       1068.23   2.673    890
       1064.01   2.663    674
        759.23   1.900    333
        751.72   1.881    413
        745.85   1.867    506
        738.53   1.848    344
        728.64   1.824     38
        726.99   1.820     30
        676.25   1.693    410
        672.04   1.682    489
        668.92   1.674    421
        668.37   1.673    421
        665.44   1.666    394
        663.61   1.661    428
        660.68   1.654    348
        658.85   1.649    365
        658.48   1.648    364
        655.74   1.641    300
        646.39   1.618     40
        645.30   1.615     31
        577.16   1.445     33
        576.42   1.443     37
        565.25   1.415    216
        549.32   1.375    976
        545.65   1.366   1000
        543.09   1.359    900
        533.93   1.336    282
        533.56   1.336    281
        529.17   1.325    224
        520.38   1.303     63
        517.26   1.295     36
        516.90   1.294     35
        516.16   1.292     31
    

in DMSO-d6

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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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