111-71-7

庚醛(111-71-7)質(zhì)譜(MS)

產(chǎn)品名稱:庚醛

CAS:111-71-7

分子式:C7H14O

分子量: 114.19

InChI:InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

InChIKey: FXHGMKSSBGDXIY-UHFFFAOYSA-N

Smiles:C(=O)CCCCCC

Mass

MS-NW-0543          
heptanal
C7H14O              (Mass of molecular ion:    114)

   Source Temperature: 250 °C
   Sample Temperature: 130 °C
   Reservoir, 75 eV

      15.0       2.0
      26.0       2.1
      27.0      30.7
      28.0       7.4
      29.0      40.2
      30.0       1.5
      31.0       1.9
      38.0       1.2
      39.0      19.2
      40.0       3.3
      41.0      66.7
      42.0      53.0
      43.0      84.0
      44.0     100.0
      45.0      21.9
      51.0       1.5
      53.0       4.0
      54.0       7.6
      55.0      58.6
      56.0       9.7
      57.0      46.5
      58.0       6.4
      59.0       1.0
      60.0       1.1
      67.0       8.8
      68.0      17.5
      69.0       7.1
      70.0      93.7
      71.0      23.7
      72.0       8.5
      74.0       2.0
      81.0      19.2
      82.0       2.2
      83.0       3.2
      84.0       1.2
      85.0       4.1
      86.0      15.4
      87.0       1.3
      95.0       2.2
      96.0      14.4
      97.0       2.1
     114.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₄ O	0.05 ml : 0.5 ml CDCl₃
heptanal

    Assign.     Shift(ppm)

      A             9.751
      B             2.40
      C             1.62
      D             1.30
      E             0.88

     Hz     ppm     Int.

    875.19   9.773    169
    873.38   9.752    317
    871.50   9.731    173
    225.63   2.520     51
    224.75   2.510     55
    223.69   2.498     69
    222.94   2.490     62
    221.13   2.470     35
    220.75   2.465     35
    218.00   2.435    158
    216.19   2.414    164
    213.13   2.380     46
    210.69   2.353    128
    209.38   2.338    127
    208.81   2.332    135
    160.06   1.788     32
    157.44   1.758     38
    152.88   1.708     84
    151.81   1.696     90
    149.00   1.664     97
    145.56   1.626    139
    144.63   1.615    133
    144.13   1.610    132
    143.56   1.603    131
    141.88   1.585    131
    139.25   1.555    154
    138.44   1.546    152
    136.88   1.529    160
    135.88   1.518    154
    131.50   1.469    193
    116.13   1.297   1000
    115.13   1.286    980
     98.13   1.096     79
     96.81   1.081     71
     96.25   1.075     71
     94.38   1.054     63
     94.06   1.051     63
     93.69   1.047     62
     93.31   1.042     61
     92.56   1.034     60
     91.94   1.027     61
     91.38   1.021     61
     84.69   0.946    274
     84.25   0.941    274
     79.50   0.888    660
     73.38   0.820    216
     64.19   0.717     34

in CDCl3