36765-89-6

2-乙基己酸酐(36765-89-6)质谱(MS)

产品名称:2-乙基己酸酐

CAS:36765-89-6

分子式:C16H30O3

分子量: 270.41

InChI:InChI=1S/C16H30O3/c1-5-9-11-13(7-3)15(17)19-16(18)14(8-4)12-10-6-2/h13-14H,5-12H2,1-4H3

InChIKey: TVPCUVQDVRZTAL-UHFFFAOYSA-N

Smiles:C(CC)(CCCC)C(=O)OC(=O)C(CC)CCCC

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-3827          
2-ethylhexanoic anhydride
C16H30O3            (Mass of molecular ion:    270)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       3.1
      29.0       5.7
      39.0       2.4
      41.0      12.7
      42.0       2.5
      43.0      12.9
      55.0      11.6
      56.0       3.6
      57.0      78.3
      58.0       3.7
      69.0       2.0
      70.0       3.7
      71.0       1.0
      73.0       3.8
      83.0       2.5
      88.0       4.1
      98.0       2.1
      99.0      37.4
     100.0       2.9
     126.0       1.1
     127.0     100.0
     128.0       9.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₆ H₃₀ O₃	0.05 ml : 0.5 ml CDCl₃
2-ethylhexanoic anhydride

    Assign.     Shift(ppm)

      A             2.364
      B     *1      1.69
      C     *2      1.65
      D     *1      1.58
      E     *2      1.51
      F          1.37 to 1.29
      G             0.968
      J             0.900
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

    959.11   2.400     40
    953.61   2.387     87
    950.68   2.379     90
    948.24   2.373     62
    945.19   2.366    174
    942.26   2.358     65
    939.70   2.352    102
    936.77   2.344    102
    931.27   2.331     52
    692.50   1.733     58
    686.16   1.717     55
    684.94   1.714     86
    684.33   1.713     84
    678.71   1.699    145
    676.76   1.694    103
    674.56   1.688     54
    671.14   1.680    170
    670.53   1.678    178
    662.96   1.659    153
    658.81   1.649     55
    655.64   1.641     70
    654.17   1.637     62
    650.88   1.629     34
    648.56   1.623     46
    646.61   1.618     99
    641.11   1.605    103
    639.16   1.600    111
    633.54   1.586    118
    627.32   1.570     64
    625.49   1.566     82
    619.87   1.552     79
    617.92   1.547     75
    616.21   1.542     54
    614.14   1.537     49
    612.43   1.533     80
    610.72   1.529     70
    608.64   1.523     61
    606.69   1.519     48
    605.22   1.515     53
    603.27   1.510     71
    597.66   1.496     48
    595.21   1.490     33
    546.75   1.369     48
    538.94   1.349    162
    536.13   1.342    255
    534.55   1.338    268
    531.62   1.331    363
    529.05   1.324    310
    527.47   1.320    269
    523.93   1.311    179
    520.51   1.303    113
    515.99   1.292     50
    394.29   0.987    545
    386.84   0.968   1000
    379.39   0.950    529
    368.77   0.923     69
    366.94   0.919    244
    365.36   0.915    150
    362.67   0.908    205
    361.57   0.905    223
    359.99   0.901    627
    357.67   0.895    254
    354.49   0.888    175
    352.78   0.883    242

in CDCl3