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78-82-0

异丁腈(78-82-0)质谱(MS)

产品名称:异丁腈

CAS:78-82-0

分子式:C4H7N

分子量: 69.11

InChI:InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

InChIKey: LRDFRRGEGBBSRN-UHFFFAOYSA-N

Smiles:C(#N)C(C)C

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    Mass

    MS-NW-0916          
    isobutyronitrile
    C4H7N               (Mass of molecular ion:     69)
    

       Source Temperature: 280 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       2.9
          26.0       8.0
          27.0      14.0
          28.0      22.6
          29.0       1.2
          37.0       3.9
          38.0       4.5
          39.0      12.4
          40.0       5.5
          41.0      25.3
          42.0     100.0
          43.0       3.5
          51.0       5.5
          52.0      11.3
          53.0      11.2
          54.0      28.7
          55.0       1.1
          64.0       1.5
          66.0       1.2
          67.0       1.0
          68.0      60.2
          69.0       2.7
    

400 MHz in CDCl3

parameter in benzene

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    1H NMR 399.65 MHz
    C4 H7 N 0.05 ml : 0.5 ml CDCl3
    isobutyronitrile
    ChemicalStructure
        Assign.     Shift(ppm)
    A 2.721 B 1.331

         Hz     ppm     Int.
    

       1101.93   2.758     58
       1094.85   2.740    136
       1087.89   2.723    178
       1080.81   2.705    141
       1073.73   2.687     63
        535.40   1.340   1000
        532.59   1.333     78
        528.32   1.322    947
    

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    1H NMR 300 MHz
    C4 H7 N 100 mol% in benzene
    isobutyronitrile
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 2.525 D(B) 1.057 J(A,B) 7.03 J(A,B') 7.03 J(B,B') 0.0 SCHRUMPF,G. TETRAHEDRON LETT. 33, 3421 (1972)

         Hz     ppm     Int.
    

        771.70   2.572     28
        764.67   2.549     68
        757.64   2.525     93
        750.61   2.502     72
        743.58   2.479     31
        320.59   1.069   1000
        313.56   1.045    966
    

in CDCl3

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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PHOTOLYSIS IN H2O2/H2O, 36C

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