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19398-77-7

3,4-二乙基正己烷(19398-77-7)质谱(MS)

分子式:C10H22

分子量: 142.28

InChI:InChI=1S/C10H22/c1-5-9(6-2)10(7-3)8-4/h9-10H,5-8H2,1-4H3

InChIKey: VBZCRMTUDYIWIH-UHFFFAOYSA-N

Smiles:CCC(CC)C(CC)CC

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    Mass

    MS-IW-2981          
    3,4-diethylhexane
    C10H22              (Mass of molecular ion:    142)
    

       Source Temperature: 180 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          27.0       8.9
          29.0      15.9
          39.0       7.1
          40.0       1.0
          41.0      25.9
          42.0      15.5
          43.0      88.5
          44.0       3.7
          53.0       2.9
          54.0       1.0
          55.0      35.7
          56.0       3.2
          57.0      50.3
          58.0       2.2
          67.0       1.3
          69.0       3.6
          70.0     100.0
          71.0      83.1
          72.0       4.6
          83.0       3.0
          84.0       1.5
          85.0       1.1
         112.0       6.1
         113.0      20.3
         114.0       1.8
         142.0       3.2
    

90 MHz in CDCl3

400 MHz in CDCl3

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    1H NMR 89.56 MHz
    C10 H22 0.04 ml : 0.5 ml CDCl3
    3,4-diethylhexane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 0.86 to 1.35 B 1.05

         Hz     ppm     Int.
    

        123.88   1.384     45
        122.56   1.369     55
        118.63   1.325    116
        116.13   1.297    131
        115.06   1.285    134
        113.13   1.264    200
        111.63   1.247    249
        106.69   1.192    459
        101.88   1.138    352
         96.13   1.074     85
         89.81   1.003     85
         89.31   0.998     84
         88.44   0.988     87
         82.44   0.921    573
         77.06   0.861   1000
         70.75   0.790    302
         69.56   0.777    320
         63.63   0.711     45
    

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    1H NMR 399.65 MHz
    C10 H22 0.03 ml : 0.5 ml CDCl3
    3,4-diethylhexane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 1.27 B 1.19 C 1.15 D 0.858 ASSIGNED BY H-H COSY. J(A,D)=J(B,D)=7.2HZ J(A,B)=13HZ J(A,C)=2HZ J(B,C)=6.5HZ 90MHZ : HSP-03-540

         Hz     ppm     Int.
    

        524.90   1.314     38
        519.41   1.300     79
        517.09   1.294     44
        513.43   1.285     68
        511.72   1.281    126
        506.23   1.267    112
        504.15   1.262    110
        499.02   1.249     85
        496.95   1.244     77
        490.48   1.228     92
        489.75   1.226     98
        483.15   1.209    158
        475.95   1.191    152
        469.73   1.176    112
        464.72   1.163    106
        463.01   1.159    130
        460.08   1.152     69
        458.74   1.148     71
        456.67   1.143     86
        452.03   1.132     33
        451.05   1.129     41
        350.59   0.878    543
        343.26   0.859   1000
        336.06   0.841    679
    

in CDCl3

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liquid film

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