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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

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    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

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

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

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liquid film

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