109-75-1

烯丙基腈(109-75-1)Raman光譜

產(chǎn)品名稱:烯丙基腈

CAS:109-75-1

分子式:C4H5N

分子量: 67.09

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

InChIKey: SJNALLRHIVGIBI-UHFFFAOYSA-N

Smiles:C(#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

    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

    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