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15869-96-2

4,5-DIMETHYLOCTANE(15869-96-2)質(zhì)譜(MS)

產(chǎn)品名稱:4,5-DIMETHYLOCTANE

CAS:15869-96-2

分子式:C10H22

分子量: 142.28

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

InChIKey: DOYJTLUPPPUSMD-UHFFFAOYSA-N

Smiles:CCCC(C)C(C)CCC

  • 圖譜
    Mass

    MS-IW-5294          
    4,5-dimethyloctane
    C10H22              (Mass of molecular ion:    142)
    

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

          27.0       9.2
          29.0      14.5
          39.0       6.9
          40.0       1.1
          41.0      27.1
          42.0      17.1
          43.0      88.8
          44.0       3.8
          53.0       2.3
          55.0      31.4
          56.0       5.1
          57.0      73.2
          58.0       3.3
          67.0       1.0
          69.0       5.8
          70.0     100.0
          71.0      71.7
          72.0       3.6
          85.0       3.1
          97.0       1.0
          98.0       7.5
          99.0      14.6
         100.0       1.1
         105.0       3.1
         113.0       1.9
         142.0       3.3
    

400 MHz in CDCl3

  • 圖譜

    1H NMR 399.65 MHz
    C10 H22 0.04 ml : 0.5 ml CDCl3
    4,5-dimethyloctane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 1.42 B *1 1.40 to 1.34 C *2 1.31 D *2 1.29 to 1.24 E *3 1.23 G *1 1.20 J *3 1.11 K *2 1.04 L 0.885 M 0.810 N 0.745 ASSIGNED BY H-H COSY. MIXTURE OF OPTICAL ISOMERS.

         Hz     ppm     Int.
    

        548.71   1.373    113
        538.82   1.349    113
        509.03   1.274    117
        502.44   1.258    136
        498.54   1.248    117
        497.19   1.245    133
        496.34   1.242    142
        494.02   1.237    126
        458.25   1.147     40
        451.17   1.129     56
        448.24   1.122     48
        445.92   1.116     48
        443.36   1.110     60
        440.31   1.102     44
        437.99   1.096     45
        435.06   1.089     41
        432.01   1.081     54
        423.10   1.059     57
        422.61   1.058     57
        419.80   1.051     44
        417.72   1.046     43
        414.79   1.038     39
        413.82   1.036     44
        409.91   1.026     42
        408.81   1.023     39
        360.35   0.902    648
        358.28   0.897    137
        353.39   0.885   1000
        346.07   0.866    545
        344.36   0.862    140
        327.27   0.819    560
        320.56   0.803    529
        301.15   0.754    596
        294.43   0.737    574
    

in CDCl3

  • 圖譜

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