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111-16-0

庚二酸(111-16-0)红外图谱(IR2)

产品名称:庚二酸

CAS:111-16-0

分子式:C7H12O4

分子量: 160.17

InChI:InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCC(O)=O

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    Mass

    MS-NW-1739          
    pimelic acid
    C7H12O4             (Mass of molecular ion:    160)
    

       Source Temperature: 200 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          15.0       2.4
          16.0       2.0
          17.0       2.9
          18.0       5.2
          26.0       3.6
          27.0      37.9
          28.0      13.0
          29.0      25.2
          30.0       1.7
          31.0       7.9
          35.0       1.0
          36.0       6.7
          38.0       2.8
          39.0      28.3
          40.0       5.3
          41.0      58.0
          42.0      24.9
          43.0      36.5
          44.0       3.1
          45.0      29.1
          46.0       1.0
          51.0       1.7
          53.0       5.9
          54.0       8.8
          55.0     100.0
          56.0       8.2
          57.0       6.8
          58.0       4.9
          59.0      18.4
          60.0      79.6
          61.0       2.4
          65.0       1.1
          67.0       4.8
          68.0      22.7
          69.0      15.8
          70.0       5.1
          71.0       5.8
          72.0       1.0
          73.0      33.0
          74.0       3.6
          81.0       1.7
          82.0       2.3
          83.0      58.9
          84.0       3.6
          85.0       1.7
          86.0      13.5
          87.0       6.0
          95.0       1.3
          96.0      10.6
          97.0       5.8
          98.0       2.0
          99.0       3.2
         100.0       4.5
         101.0      45.0
         102.0       2.7
         113.0       1.7
         114.0      51.1
         115.0       3.9
         116.0       1.2
         124.0      15.3
         125.0       2.0
         142.0       3.2
         143.0       2.0
    

90 MHz in D2O

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    1H NMR 89.56 MHz
    C7 H12 O4 0.045 g : 0.5 ml D2O
    pimelic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.364 B 1.56 C 1.41 SOLVENT PEAK REMOVED

         Hz     ppm     Int.
    

        219.94   2.456    313
        213.06   2.379   1000
        206.44   2.306    557
        158.69   1.772     97
        151.81   1.696    281
        144.00   1.608    380
        137.31   1.534    396
        131.25   1.466    382
        126.06   1.408    211
        121.88   1.361    137
        115.19   1.287     93
    

in D2O

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KBr disc

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nujol mull

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