6728-26-3

反式-2-己烯醛(6728-26-3)質(zhì)譜(MS)

產(chǎn)品名稱:反式-2-己烯醛

CAS:6728-26-3

分子式:C6H10O

分子量: 98.14

InChI:InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

InChIKey: MBDOYVRWFFCFHM-SNAWJCMRSA-N

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

Mass

MS-NW-5339          
trans-2-hexenal
C6H10O              (Mass of molecular ion:     98)

   Source Temperature: 270 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       3.2
      26.0       6.2
      27.0      44.6
      28.0       6.0
      29.0      39.8
      31.0       2.0
      37.0       3.0
      38.0       6.7
      39.0      52.2
      40.0      10.7
      41.0     100.0
      42.0      58.1
      43.0      17.3
      44.0       2.3
      50.0       3.9
      51.0       5.3
      52.0       2.2
      53.0      10.4
      54.0       9.7
      55.0      46.1
      56.0      11.4
      57.0      40.5
      58.0       2.0
      62.0       1.3
      63.0       1.6
      65.0       2.7
      66.0       1.1
      67.0       4.5
      68.0       5.5
      69.0      46.9
      70.0      15.9
      71.0       1.8
      73.0       1.9
      77.0       1.8
      79.0       7.7
      80.0       8.2
      81.0       2.7
      83.0      50.5
      84.0       2.8
      97.0      10.9
      98.0      20.7
      99.0       2.1

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₆ H₁₀ O	0.04 ml : 0.5 ml CDCl₃
trans-2-hexenal

    Assign.     Shift(ppm)

      A             9.511
      B             6.849
      C             6.128
      D             2.32
      E             1.54
      F             0.972
     
     J(A,C)=7.7HZ. J(B,D)=6.7HZ. J(B,C)=15.6HZ. J(C,D)=1.4HZ.

     Hz     ppm     Int.

    855.76   9.556    790
    848.07   9.470    858
    629.81   7.033     98
    623.07   6.958    200
    616.48   6.884    108
    614.21   6.859    149
    607.47   6.783    314
    600.88   6.710    169
    560.08   6.254    163
    558.69   6.239    322
    557.23   6.222    152
    552.32   6.168    165
    550.93   6.152    308
    549.46   6.136    157
    544.41   6.079    100
    543.09   6.064    203
    541.63   6.048    109
    536.72   5.993     99
    535.33   5.978    192
    533.86   5.961    104
    220.24   2.460     90
    219.43   2.451     89
    218.85   2.444     99
    218.04   2.435     82
    213.65   2.386    129
    212.70   2.375    278
    211.74   2.365    222
    211.23   2.359    258
    210.64   2.352    108
    209.47   2.339     54
    208.23   2.326     51
    206.62   2.308    151
    205.96   2.300    253
    205.66   2.297    227
    205.00   2.289    292
    204.57   2.285    273
    203.61   2.274    203
    199.00   2.222    151
    198.34   2.215    147
    197.61   2.207    143
    196.95   2.200    136
    157.98   1.764     41
    157.62   1.760     39
    151.03   1.687    105
    150.07   1.676    169
    148.97   1.664     56
    146.63   1.638     32
    146.19   1.633     30
    144.51   1.614    137
    144.21   1.611    138
    143.19   1.599    260
    142.16   1.588    167
    141.21   1.577     58
    140.19   1.566     41
    139.82   1.562     40
    138.21   1.544     66
    137.11   1.531    142
    136.52   1.525    195
    136.23   1.522    212
    135.21   1.510    320
    133.30   1.489     48
    132.57   1.481     37
    131.10   1.464     58
    130.81   1.461     59
    129.93   1.451     84
    129.13   1.442    115
    128.17   1.432    244
    126.12   1.409     31
    122.02   1.363     64
    121.44   1.356     64
    121.14   1.353     63
     94.63   1.057    401
     93.68   1.047    663
     92.94   1.038    414
     86.94   0.971   1000
     86.13   0.962    596
     85.55   0.956    303
     82.03   0.916     61
     80.27   0.897    207
     79.39   0.887    363
     78.08   0.872    214
     76.03   0.849     39
     74.78   0.835     30

in CDCl3