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Back ChemicalBook Home>CAS DataBase List>109-75-1More Spectrum> 3-Butenenitrile(109-75-1) MS

3-Butenenitrile(109-75-1) MS

Product Name3-Butenenitrile

CAS109-75-1

Molecular FormulaC4H5N

Molecular Weight67.09

InChIInChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2

InChIKey SJNALLRHIVGIBI-UHFFFAOYSA-N

SmilesC(#N)CC=C


  • Mass

    MS-NW-1494          
    allyl cyanide
    C4H5N               (Mass of molecular ion:     67)
    

       Source Temperature: 250 °C
       Sample Temperature: 170 °C
       Reservoir, 75 eV
    

          14.0       1.0
          15.0       1.4
          18.0       1.3
          25.0       1.3
          26.0       6.5
          27.0      25.9
          28.0       5.8
          36.0       1.7
          37.0      11.2
          38.0      14.6
          39.0      39.2
          40.0      23.2
          41.0     100.0
          42.0       2.7
          50.0       1.4
          51.0       2.4
          52.0       7.8
          62.0       1.3
          63.0       2.9
          64.0       6.8
          65.0       1.9
          66.0      12.8
          67.0      39.9
          68.0       2.1
    

90 MHz in CDCl3

parameter in CDCl3


  • 1H NMR 89.56 MHz
    C4 H5 N 0.04 ml : 0.5 ml CDCl3
    allyl cyanide
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.722 B 5.46 C 5.31 D 3.132

         Hz     ppm     Int.
    

        536.44   5.990     62
        531.50   5.935    111
        526.81   5.883    128
        522.06   5.830    136
        519.63   5.803    146
        517.69   5.781     54
        514.88   5.749    274
        510.06   5.696    258
        507.81   5.671     50
        505.44   5.644    489
        503.56   5.623     50
        501.25   5.597    300
        497.63   5.557    182
        496.19   5.541    372
        495.50   5.533    341
        494.63   5.523    707
        493.38   5.509    277
        483.56   5.400    210
        481.94   5.382    438
        481.38   5.375    235
        480.38   5.364    503
        479.56   5.355    312
        479.06   5.350    199
        477.94   5.337    201
        476.63   5.322     64
        474.38   5.297     83
        472.50   5.276    229
        470.94   5.259    294
        469.44   5.242    143
        283.81   3.169    341
        282.88   3.159   1000
        281.31   3.142    597
        279.56   3.122    557
        278.25   3.107    885
        276.50   3.088    528
    


  • 1H NMR 300 MHz
    C4 H5 N 35 % in CDCl3
    allyl cyanide
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 5.326 D(B) 5.460 D(C) 5.778 D(D) *1 3.158 D(E) *1 3.158 J(A,B) 1.029 J(A,C) 10.163 J(A,D) -1.215 J(A,E) -1.215 J(B,C) 17.043 J(B,D) -1.892 J(B,E) -1.892 J(C,D) 5.360 J(C,E) 5.360 J(D,E) -19.400 WENDISCH,D. Z.NATURFORSCH. 23B, 616 (1968)

         Hz     ppm     Int.
    

       1753.23   5.844    137
       1747.92   5.826    272
       1743.10   5.810    205
       1737.84   5.793    318
       1736.22   5.787    206
       1732.56   5.775    177
       1730.91   5.770    388
       1726.06   5.754    291
       1720.83   5.736    445
       1715.55   5.718    231
       1648.16   5.494    244
       1646.36   5.488    503
       1645.22   5.484    531
       1643.39   5.478    261
       1631.15   5.437    175
       1629.32   5.431    364
       1628.18   5.427    360
       1626.35   5.421    181
       1604.39   5.348    264
       1603.22   5.344    640
       1602.08   5.340    628
       1600.94   5.336    254
       1594.34   5.314    224
       1593.17   5.311    545
       1592.00   5.307    545
       1590.86   5.303    223
        951.55   3.172    818
        950.33   3.168    998
        949.77   3.166   1000
        948.53   3.162    835
        946.27   3.154    833
        945.02   3.150    994
        944.49   3.148    989
        943.24   3.144    798
    

in CDCl3



liquid film





3-Butenenitrile(109-75-1) MS Atlas of Related Products

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