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57-08-9

6-乙酰氨基己酸(57-08-9)质谱(MS)

产品名称:6-乙酰氨基己酸

CAS:57-08-9

分子式:C8H15NO3

分子量: 173.21

InChI:InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)

InChIKey: WDSCBUNMANHPFH-UHFFFAOYSA-N

Smiles:C(O)(=O)CCCCCNC(C)=O

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    Mass

    MS-IW-0733          
    6-acetamidohexanoic acid
    C8H15NO3            (Mass of molecular ion:    173)
    

       Source Temperature: 150 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          15.0       2.4
          18.0       3.9
          27.0       3.4
          28.0       5.4
          29.0       3.6
          30.0     100.0
          31.0       4.8
          39.0       3.1
          41.0      10.1
          42.0       5.6
          43.0      53.3
          44.0      35.0
          45.0       6.8
          54.0       1.6
          55.0      12.9
          56.0       8.6
          57.0       2.3
          58.0      13.0
          59.0       2.7
          60.0      35.8
          61.0       1.0
          67.0       3.0
          68.0       3.1
          69.0       9.1
          70.0       1.8
          71.0       1.2
          72.0      99.1
          73.0      37.0
          74.0       2.0
          83.0       1.5
          84.0       5.8
          85.0       6.0
          86.0      35.2
          87.0      12.5
          95.0       1.8
          96.0       5.8
          97.0       1.2
          98.0       2.0
          99.0       2.2
         100.0      26.3
         101.0      16.8
         102.0       1.1
         111.0       5.3
         112.0      13.7
         113.0      11.9
         114.0      42.1
         115.0       3.0
         127.0       4.5
         128.0       2.0
         130.0      19.5
         131.0       2.3
         137.0       1.4
         140.0       2.2
         155.0      27.6
         156.0       4.5
         158.0       1.1
         173.0      15.3
         174.0       9.5
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C8 H15 N O3 0.038 g : 0.5 ml DMSO-d6
    6-acetamidohexanoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.0 B 7.8 C 3.001 D 2.192 E 1.782 F 1.486 G 1.372 J 1.252

         Hz     ppm     Int.
    

       4798.27  12.007     32
       3119.57   7.806     51
       1209.24   3.026     67
       1202.61   3.010    152
       1196.63   2.995    153
       1189.79   2.978     71
        883.58   2.211    136
        876.32   2.193    269
        868.84   2.175    152
        712.42   1.783   1000
        609.64   1.526     33
        602.38   1.508     97
        594.90   1.489    134
        587.20   1.470    110
        579.72   1.451     44
        556.65   1.393     72
        553.66   1.386     41
        549.38   1.375    112
        542.12   1.357    101
        535.06   1.339     47
        513.91   1.286     43
        509.00   1.274     57
        506.00   1.267     95
        502.80   1.259     57
        499.17   1.250    111
        494.04   1.237     50
        490.40   1.228     60
    

in DMSO-d6

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KBr disc

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nujol mull

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