反-4-辛烯(14850-23-8)質(zhì)譜(MS)

產(chǎn)品名稱:反-4-辛烯

CAS:14850-23-8

分子式:C8H16

分子量: 112.21

InChI:InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7+

InChIKey: IRUCBBFNLDIMIK-BQYQJAHWSA-N

Smiles:CCC/C=C/CCC

Mass

MS-NW-3367          
trans-4-octene
C8H16               (Mass of molecular ion:    112)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      26.0       1.1
      27.0      15.9
      28.0       1.9
      29.0      14.2
      39.0      16.4
      40.0       2.5
      41.0      78.0
      42.0      25.2
      43.0      11.6
      50.0       1.1
      51.0       2.3
      52.0       1.1
      53.0       6.5
      54.0       7.2
      55.0     100.0
      56.0      43.4
      57.0      11.9
      65.0       1.5
      67.0       7.7
      68.0       3.8
      69.0      32.3
      70.0      42.3
      71.0       4.5
      77.0       1.2
      79.0       1.2
      81.0       2.0
      82.0       1.9
      83.0      28.8
      84.0       7.0
      97.0       1.4
     112.0      33.3
     113.0       3.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₈ H₁₆	0.04 ml : 0.5 ml CDCl₃
trans-4-octene

    Assign.     Shift(ppm)

      A             5.39
      B             1.96
      C             1.36
      D             0.89
     
     CONTAINS CIS ISOMER.

     Hz     ppm     Int.

    488.19   5.451     78
    486.56   5.433    162
    484.50   5.410    143
    482.94   5.393    256
    481.38   5.375    143
    479.31   5.352    172
    477.69   5.334     83
    185.75   2.075     64
    184.94   2.065     80
    183.13   2.045     56
    182.44   2.038     54
    178.63   1.995    166
    175.81   1.964    129
    173.31   1.936    169
    171.63   1.917    135
    170.81   1.908    116
    169.75   1.896    111
    167.19   1.867     98
    166.38   1.858     98
    140.81   1.573     36
    134.63   1.504     77
    132.94   1.485    139
    127.44   1.423    122
    126.38   1.412    172
    125.19   1.398    159
    122.81   1.372     40
    122.44   1.368     41
    119.63   1.336    173
    118.25   1.321    203
    115.13   1.286     36
    113.44   1.267     74
    111.56   1.246    163
    105.50   1.178     48
    104.88   1.172     48
     86.69   0.968    321
     85.88   0.959    550
     79.25   0.885   1000
     72.75   0.813    157
     71.69   0.801    261
     70.06   0.783    133

in CDCl3