順-2-甲基-2-丁醛(497-03-0)質譜(MS)

產品名稱:順-2-甲基-2-丁醛

CAS:497-03-0

分子式:C5H8O

分子量: 84.12

InChI:InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

InChIKey: ACWQBUSCFPJUPN-HWKANZROSA-N

Smiles:C(=O)/C(/C)=C/C

Mass

MS-IW-9114          
(E)-2-methyl-2-butenal
C5H8O               (Mass of molecular ion:     84)

   Source Temperature: 200 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      26.0       4.3
      27.0      30.3
      28.0      11.0
      29.0      45.7
      30.0       1.0
      31.0       1.0
      37.0       1.9
      38.0       3.1
      39.0      28.9
      40.0       3.8
      41.0      28.7
      42.0       2.0
      43.0       4.2
      44.0       5.2
      45.0       2.0
      49.0       1.4
      50.0       5.9
      51.0       6.3
      52.0       2.0
      53.0      16.9
      54.0       4.1
      55.0      97.4
      56.0       9.6
      57.0       1.8
      65.0       1.5
      66.0       1.1
      69.0       3.5
      83.0      14.0
      84.0     100.0
      85.0       7.1
      98.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₅ H₈ O	0.05 ml : 0.5 ml CDCl₃
(E)-2-methyl-2-butenal

    Assign.     Shift(ppm)

      A             9.403
      B             6.628
      C             1.991
      D             1.749

     Hz     ppm     Int.

   3758.09   9.404    848
   2659.91   6.656     76
   2658.54   6.653     79
   2657.17   6.649     35
   2654.42   6.642     82
   2652.89   6.639    199
   2651.52   6.635    208
   2650.15   6.632     86
   2647.40   6.625     85
   2646.03   6.621    201
   2644.50   6.618    190
   2643.13   6.614     79
   2639.01   6.604     74
   2637.63   6.600     70
    800.78   2.004    402
    799.71   2.002    742
    798.65   1.999    701
    797.58   1.996    335
    793.76   1.987    346
    792.69   1.984    698
    791.63   1.981    684
    790.56   1.979    341
    705.87   1.767     54
    704.35   1.763     76
    700.99   1.755    483
    699.92   1.752    914
    698.85   1.749   1000
    697.48   1.746    788
    696.41   1.743    394

in CDCl3