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Back ChemicalBook Home>CAS DataBase List>17929-90-7More Spectrum> 3-Amino-2-azepanone(17929-90-7) IR2

3-Amino-2-azepanone(17929-90-7) IR2

Molecular FormulaC6H12N2O

Molecular Weight128.17

InChIInChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)

InChIKey BOWUOGIPSRVRSJ-UHFFFAOYSA-N

SmilesC1(N)CCCCNC1=O


  • Mass

    MS-NW-7881          
    DL-alpha-amino-epsilon-caprolactam
    C6H12N2O            (Mass of molecular ion:    128)
    

       Source Temperature: 150 °C
       Sample Temperature: 100 °C
       Direct, 75 eV
    

          15.0       3.3
          17.0       2.0
          18.0       9.8
          26.0       1.1
          27.0       8.2
          28.0      29.0
          29.0      12.0
          30.0      40.5
          31.0       1.0
          39.0       6.8
          40.0       1.6
          41.0      10.9
          42.0      14.0
          43.0      59.1
          44.0      17.0
          45.0       2.1
          53.0       1.8
          54.0       4.3
          55.0       5.2
          56.0     100.0
          57.0      18.3
          58.0       7.0
          59.0       1.5
          66.0       1.2
          67.0       1.9
          68.0       2.8
          69.0       1.8
          70.0      16.6
          71.0      16.3
          72.0      24.9
          73.0       1.6
          81.0       3.1
          82.0      28.7
          83.0      72.6
          84.0      11.1
          85.0       1.4
          99.0      12.1
         100.0       6.0
         110.0       8.2
         111.0      15.1
         112.0       1.2
         128.0      11.1
         129.0       1.7
    

400 MHz in DMSO-d6


  • 1H NMR 399.65 MHz
    C6 H12 N2 O 0.034 g : 0.5 ml DMSO-d6
    DL-alpha-amino-epsilon-caprolactam
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.62 B 3.435 C 3.05 D 2.92 E 1.83 F 1.69 G 1.65 J 1.56 K 1.323 L 1.166 ASSIGNED BY CH-COSY

         Hz     ppm     Int.
    

       3043.70   7.616    367
       1385.99   3.469     44
       1378.42   3.450    693
       1377.69   3.448    693
       1372.80   3.436    114
       1367.68   3.423    696
       1249.27   3.126    176
       1248.41   3.124    193
       1244.38   3.114    199
       1243.29   3.111    215
       1237.55   3.097    205
       1233.89   3.088    553
       1229.37   3.077    496
       1228.76   3.075    509
       1224.61   3.065    749
       1223.14   3.061    741
       1219.48   3.052    914
       1217.65   3.047    852
       1214.23   3.039    533
       1213.01   3.036    538
       1211.18   3.031    441
       1209.23   3.026    476
       1208.50   3.024    468
       1167.85   2.923   1000
        748.05   1.872     46
        742.80   1.859    256
        739.38   1.851    389
        735.84   1.842    323
        732.54   1.833    230
        730.10   1.827    341
        729.49   1.826    341
        725.95   1.817    530
        722.17   1.808    399
        718.75   1.799    153
        689.94   1.727    162
        685.91   1.717    355
        682.13   1.707    366
        676.27   1.693    499
        672.24   1.683    763
        668.95   1.674    626
        667.72   1.671    603
        663.82   1.662    448
        662.72   1.659    434
        661.25   1.655    456
        659.18   1.650    469
        656.13   1.642    598
        653.08   1.635    289
        650.39   1.628     97
        649.66   1.626     98
        649.29   1.625     97
        648.32   1.623     88
        645.02   1.614    399
        641.36   1.605    529
        637.82   1.596    247
        631.47   1.581    337
        627.93   1.572    498
        625.24   1.565    240
        624.51   1.563    244
        621.09   1.555     58
        618.77   1.549    169
        615.23   1.540    247
        611.69   1.531    128
        547.12   1.369    314
        543.70   1.361    216
        536.01   1.342    355
        534.42   1.338    447
        533.57   1.336    475
        531.49   1.330    431
        530.64   1.328    404
        526.98   1.319     57
        526.49   1.318     59
        522.71   1.308    398
        520.75   1.304    487
        519.53   1.300    433
        512.57   1.283     46
        510.01   1.277    230
        507.32   1.270    135
        486.94   1.219    138
        483.76   1.211    211
        480.59   1.203    136
        480.35   1.202    136
        476.32   1.192    163
        473.02   1.184    368
        471.56   1.180    351
        469.60   1.176    378
        466.43   1.168    162
        462.77   1.158    215
        460.45   1.153    372
        457.40   1.145    348
        454.47   1.138    143
        451.90   1.131     59
        450.20   1.127    123
        446.90   1.119    179
        444.70   1.113     71
        443.73   1.111     89
    

in DMSO-d6



KBr disc



nujol mull



3-Amino-2-azepanone(17929-90-7) IR2 Atlas of Related Products

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