100-50-5

3-环己烯-1-甲醛(100-50-5)质谱(MS)

产品名称:3-环己烯-1-甲醛

CAS:100-50-5

分子式:C7H10O

分子量: 110.15

InChI:InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2

InChIKey: DCFDVJPDXYGCOK-UHFFFAOYSA-N

Smiles:C1(C=O)CCC=CC1

¹HNMR

IR1

Raman

Mass

MS-NW-3009          
1,2,3,6-tetrahydrobenzaldehyde
C7H10O              (Mass of molecular ion:    110)

   Source Temperature: 270 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      18.0       1.2
      26.0       3.0
      27.0      23.8
      28.0       2.9
      29.0       5.7
      31.0       1.5
      37.0       1.5
      38.0       3.1
      39.0      32.3
      40.0       4.3
      41.0      44.6
      42.0       2.4
      43.0       2.1
      50.0       5.8
      51.0      10.9
      52.0       5.3
      53.0      41.6
      54.0      33.7
      55.0      12.1
      56.0       1.1
      57.0       1.5
      63.0       1.6
      65.0       7.7
      66.0      17.0
      67.0      32.7
      68.0       6.7
      69.0       4.6
      77.0      23.5
      78.0      16.9
      79.0     100.0
      80.0      13.7
      81.0      76.7
      82.0       9.9
      83.0       2.3
      91.0      19.6
      92.0      31.0
      93.0       4.1
      95.0      24.4
      96.0       1.6
     109.0       7.2
     110.0      71.3
     111.0       5.8

90 MHz in CDCl3

400 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₁₀ O	0.04 ml : 0.5 ml CDCl₃
1,2,3,6-tetrahydrobenzaldehyde

    Assign.     Shift(ppm)

      A             9.698
      B             5.71
      C             2.52
      D          2.34 to 2.02
      E     *1      2.00
      F     *1      1.67
     
     400MHZ : HSP-41-016

     Hz     ppm     Int.

    869.06   9.704    821
    868.06   9.693    687
    512.56   5.724    489
    510.94   5.706   1000
    510.00   5.695    462
    509.44   5.689    525
    508.56   5.679    194
    231.25   2.583     73
    230.06   2.569     81
    229.50   2.563    103
    228.25   2.549     96
    226.50   2.530     90
    225.38   2.517     80
    223.06   2.491    113
    222.69   2.487     99
    221.88   2.478    115
    221.00   2.468     88
    220.00   2.457     71
    218.13   2.436     64
    217.44   2.428     87
    216.19   2.414     94
    215.75   2.410     87
    215.13   2.403     85
    215.00   2.401     85
    214.19   2.392     93
    213.44   2.384     77
    212.63   2.375     62
    208.00   2.323     78
    206.38   2.305    120
    205.25   2.292    185
    203.94   2.278    318
    202.88   2.266    395
    202.25   2.259    351
    201.81   2.254    308
    201.38   2.249    284
    199.69   2.230    203
    198.44   2.216    197
    197.94   2.211    256
    197.44   2.205    249
    196.25   2.192    371
    195.88   2.188    391
    194.63   2.174    259
    193.25   2.158    320
    192.25   2.147    207
    191.69   2.141    258
    191.13   2.135    227
    190.44   2.127    201
    189.50   2.116    247
    188.56   2.106    281
    187.94   2.099    313
    186.88   2.087    440
    186.13   2.079    491
    185.06   2.067    420
    183.94   2.054    326
    182.56   2.039    139
    181.50   2.027    114
    180.75   2.019    105
    180.00   2.010    149
    179.63   2.006    168
    179.00   1.999    171
    178.00   1.988    131
    176.94   1.976    114
    176.56   1.972    142
    176.06   1.966    152
    175.63   1.962    168
    174.63   1.950    132
    173.75   1.941    131
    173.31   1.936    109
    172.56   1.927    140
    171.94   1.920    144
    170.63   1.906     93
    169.50   1.893    101
    169.25   1.890    101
    167.00   1.865     96
    166.44   1.859     85
    160.13   1.788     61
    158.88   1.775    127
    157.44   1.758     63
    153.00   1.709     90
    151.06   1.687     92
    149.75   1.673    100
    149.44   1.669     99
    149.00   1.664     71
    145.94   1.630     64
    142.56   1.592     61

¹H NMR	399.65 MHz
C₇ H₁₀ O	0.04 ml : 0.5 ml CDCl₃
1,2,3,6-tetrahydrobenzaldehyde

    Assign.     Shift(ppm)

      A             9.699
      B             5.70
      C             2.519
      D             2.23
      E             2.11
      F     *1      1.999
      G     *1      1.667
     
     ASSIGNED BY H-H COSY.
     J(A,C)=1.2HZ.

     Hz     ppm     Int.

   3877.11   9.702    689
   3876.04   9.699    627
   2292.63   5.737     32
   2281.80   5.710    542
   2280.12   5.706   1000
   2278.59   5.702    457
   2268.22   5.676     37
   2267.30   5.674     44
   1021.58   2.557     49
   1020.36   2.554     50
   1018.22   2.548     54
   1017.00   2.545     53
   1014.56   2.539    106
   1013.34   2.536    109
   1011.35   2.531    126
   1010.28   2.528    126
   1008.30   2.523     69
   1007.39   2.521    100
   1006.32   2.519     70
   1004.49   2.514    149
   1003.27   2.511    146
   1001.28   2.506    111
   1000.06   2.503    103
    997.47   2.496     71
    996.25   2.493     70
    994.26   2.488     68
    993.04   2.485     69
    899.81   2.252    130
    898.44   2.249    136
    896.76   2.244    302
    895.84   2.242    290
    894.32   2.238    223
    892.79   2.234    220
    889.74   2.227    264
    888.52   2.224    265
    885.77   2.217    129
    852.51   2.134     64
    850.37   2.128    114
    848.24   2.123    159
    846.71   2.119    148
    845.03   2.115    201
    843.66   2.111    226
    842.90   2.110    228
    841.67   2.107    196
    839.84   2.102    182
    838.78   2.099    257
    836.64   2.094    159
    834.66   2.089    129
    833.44   2.086    125
    831.76   2.082     67
    830.54   2.079     61
    811.92   2.032     78
    808.56   2.024     79
    806.73   2.019    102
    803.38   2.011    102
    801.54   2.006     48
    798.80   1.999     93
    795.75   1.992     83
    793.76   1.987    125
    790.41   1.978    125
    788.57   1.974     58
    785.06   1.965     54
    684.20   1.712    102
    677.64   1.696    108
    676.42   1.693    113
    674.29   1.688    105
    671.23   1.680    100
    669.71   1.676    101
    667.72   1.671    104
    666.50   1.668    109
    664.67   1.664     93
    663.45   1.661     94
    661.32   1.655     95
    659.79   1.651     93
    656.74   1.644     81
    654.75   1.639     85
    653.53   1.636     89
    646.82   1.619     76

liquid film