2004-70-8

反-1,3-戊二烯(2004-70-8)核磁图(¹³CNMR)

产品名称:反-1,3-戊二烯

CAS:2004-70-8

分子式:C5H8

分子量: 68.12

InChI:InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+

InChIKey: PMJHHCWVYXUKFD-SNAWJCMRSA-N

Smiles:C=C/C=C/C

Mass

MS-IW-3674          
trans-1,3-pentadiene
C5H8                (Mass of molecular ion:     68)

   Source Temperature: 220 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      26.0       2.7
      27.0      15.5
      28.0       2.6
      29.0       2.3
      31.0       3.3
      32.0       1.2
      34.0       1.3
      37.0       4.1
      38.0       8.5
      39.0      50.1
      40.0      30.7
      41.0      37.0
      42.0      19.4
      49.0       1.1
      50.0       5.1
      51.0       7.1
      52.0       4.2
      53.0      64.6
      54.0       3.0
      61.0       3.3
      62.0       4.6
      63.0       5.6
      65.0      14.7
      66.0       8.7
      67.0     100.0
      68.0      86.7
      69.0       4.8

400 MHz in CDCl3

parameter in CS2

¹H NMR	399.65 MHz
C₅ H₈	0.05 ml : 0.5 ml CDCl₃
trans-1,3-pentadiene

    Assign.     Shift(ppm)

      A             6.290
      B             6.060
      C             5.702
      D             5.057
      E             4.926
      F             1.743
     
     J(B,C)=15.1HZ
     J(A,B)=10.4HZ
     J(A,D)=17.0HZ
     J(A,E)=10.1HZ

     Hz     ppm     Int.

   2533.94   6.341    128
   2523.80   6.316    277
   2517.21   6.299    141
   2513.43   6.290    168
   2506.84   6.273    303
   2496.46   6.247    183
   2438.11   6.101     34
   2437.50   6.100     60
   2436.52   6.097    106
   2435.79   6.095    156
   2434.94   6.093    148
   2434.20   6.091    161
   2433.47   6.090    108
   2432.50   6.087     67
   2431.76   6.085     42
   2427.12   6.074     48
   2426.15   6.071     85
   2425.42   6.069    125
   2424.56   6.067    118
   2423.83   6.065    133
   2423.10   6.064    121
   2422.36   6.062    110
   2421.51   6.060    155
   2420.78   6.058    192
   2419.92   6.056    186
   2419.07   6.053    203
   2418.33   6.052    140
   2417.48   6.049     84
   2416.63   6.047     51
   2412.72   6.038     37
   2411.99   6.036     62
   2411.13   6.034    107
   2410.28   6.031    153
   2409.55   6.030    153
   2408.69   6.027    168
   2407.96   6.026    118
   2407.10   6.024     70
   2406.25   6.021     42
   2296.14   5.746     83
   2295.41   5.744     81
   2289.43   5.729    242
   2288.70   5.727    253
   2283.33   5.714    116
   2282.59   5.712    242
   2281.98   5.710    263
   2281.25   5.709    153
   2280.40   5.706     92
   2275.88   5.695     96
   2275.02   5.693    141
   2274.29   5.691    220
   2273.68   5.690    209
   2272.95   5.688    106
   2267.58   5.674    201
   2266.85   5.673    206
   2266.24   5.671    104
   2260.86   5.658     71
   2260.13   5.656     73
   2031.49   5.084    148
   2030.76   5.082    258
   2030.15   5.080    306
   2029.42   5.078    282
   2029.05   5.078    333
   2028.32   5.076    316
   2027.59   5.074    189
   2014.53   5.041    141
   2013.79   5.039    251
   2013.06   5.038    290
   2012.08   5.035    318
   2011.35   5.033    295
   2010.62   5.031    176
   1975.71   4.944    153
   1974.98   4.942    268
   1974.24   4.940    305
   1973.14   4.938    313
   1972.53   4.936    277
   1971.80   4.934    171
   1965.58   4.919    152
   1964.84   4.917    265
   1964.11   4.915    303
   1963.01   4.912    317
   1962.40   4.911    278
   1961.67   4.909    172
    704.47   1.763     65
    701.66   1.756    760
    701.17   1.755    836
    699.95   1.752    912
    699.58   1.751    891
    694.82   1.739    793
    694.46   1.738    890
    693.24   1.735   1000
    692.75   1.734   1000

¹H NMR	300 MHz
C₅ H₈	50 % in CS₂
trans-1,3-pentadiene

    Parameter     ppm  Hz

      D(A)         4.860
      D(B)         4.981
      D(C)         6.208
      D(D)         5.984
      D(E)         5.608
      D(F)         1.710
       J(A,B)          1.94
       J(A,C)         10.18
       J(A,D)         -0.85
       J(A,E)          0.69
       J(A,F)         -0.70
       J(B,C)         16.86
       J(B,D)         -0.82
       J(B,E)          0.69
       J(B,F)         -0.69
       J(C,D)         10.34
       J(C,E)         -0.77
       J(C,F)          0.37
       J(D,E)         15.06
       J(D,F)         -1.61
       J(E,F)          6.58
     
     SEGRE,A.L. ET AL. J.MOL.SPECTROSC. 32, 296 (1969)

     Hz     ppm     Int.

   1881.67   6.272    120
   1871.45   6.238    279
   1864.86   6.216    133
   1861.31   6.204    172
   1854.72   6.182    312
   1844.53   6.148    200
   1808.72   6.029    142
   1807.91   6.026    145
   1807.18   6.024    142
   1806.46   6.022    102
   1799.95   6.000     43
   1798.41   5.995    100
   1797.64   5.992    104
   1796.91   5.990    108
   1796.10   5.987    108
   1795.33   5.984    111
   1794.48   5.982    147
   1793.75   5.979    178
   1792.98   5.977    183
   1792.21   5.974    175
   1791.44   5.971    126
   1784.16   5.947     97
   1783.48   5.945    135
   1782.71   5.942    140
   1781.94   5.940    135
   1781.17   5.937    101
   1699.53   5.665     74
   1698.94   5.663     74
   1692.99   5.643    218
   1692.39   5.641    217
   1686.44   5.621    222
   1685.80   5.619    225
   1679.90   5.600     88
   1678.06   5.594    182
   1677.46   5.592    176
   1671.47   5.572    173
   1670.91   5.570    174
   1664.92   5.550     60
   1664.36   5.548     61
   1503.83   5.013    242
   1503.15   5.010    280
   1502.51   5.008    287
   1501.91   5.006    301
   1501.27   5.004    267
   1487.02   4.957    224
   1486.38   4.955    262
   1485.78   4.953    265
   1485.18   4.951    278
   1484.54   4.948    242
   1464.26   4.881    257
   1463.61   4.879    291
   1462.97   4.877    279
   1462.37   4.875    279
   1461.69   4.872    239
   1454.16   4.847    244
   1453.47   4.845    282
   1452.92   4.843    267
   1452.32   4.841    265
   1451.63   4.839    227
    516.85   1.723    975
    516.25   1.721   1000
    515.70   1.719    977
    510.31   1.701    970
    509.75   1.699    983
    509.15   1.697    956

in CDCl3