13CNMR)的核磁圖,紅外圖譜,Raman光譜,質(zhì)譜等圖譜" /> 13CNMR)" />

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59997-51-2

新戊?；译?59997-51-2)核磁圖(13CNMR)

分子式:C7H11NO

分子量: 125.17

InChI:InChI=1S/C7H11NO/c1-7(2,3)6(9)4-5-8/h4H2,1-3H3

InChIKey: MXZMACXOMZKYHJ-UHFFFAOYSA-N

Smiles:C(#N)CC(=O)C(C)(C)C

  • 圖譜
    Mass 

    MS-IW-2678          
4,4-dimethyl-3-oxovaleronitrile
C7H11NO             (Mass of molecular ion:    125)


       Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV


          27.0       6.4
      28.0       2.1
      29.0      38.0
      38.0       1.3
      39.0      13.4
      40.0       8.8
      41.0      61.4
      42.0       4.8
      43.0       1.2
      53.0       1.4
      54.0       1.0
      55.0       6.4
      56.0       1.8
      57.0     100.0
      58.0       5.5
      68.0       9.0
      69.0       8.2
      82.0       4.1
      85.0       2.5
      97.0      10.9

400 MHz in CDCl3

  • 圖譜

    1H NMR 399.65 MHz
    C7 H11 N O 0.036 g : 0.5 ml CDCl3
    4,4-dimethyl-3-oxovaleronitrile
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A             3.679
      B             1.211
  

         Hz     ppm     Int.


       1470.46   3.680    455
    484.01   1.212   1000

in CDCl3

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KBr disc

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nujol mull

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