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110-54-3

正己烷(110-54-3)質(zhì)譜(MS)

產(chǎn)品名稱:正己烷

CAS:110-54-3

分子式:C6H14

分子量: 86.18

InChI:InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N

Smiles:CCCCCC

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    Mass 

    MS2014-05105CW      
hexane
C6H14               (Mass of molecular ion:     86)


       Source Temperature: 250 °C
   Sample Temperature: 250 °C
   Reservoir, 70 eV


          26.0       1.3
      27.0      16.5
      28.0      20.3
      29.0      23.1
      32.0       5.6
      38.0       1.0
      39.0      14.5
      40.0       2.9
      41.0      56.8
      42.0      25.9
      43.0      54.4
      44.0       2.0
      51.0       1.3
      53.0       2.3
      55.0       7.9
      56.0      47.0
      57.0     100.0
      58.0       4.4
      69.0       1.2
      70.0       1.1
      71.0       7.3
      86.0      22.4
      87.0       1.5

in DMSO-d6

in CD3CN

in CD3OD

in CDCl3

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C6 H14 0.04 ml : 0.5 ml CDCl3
    hexane
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A             1.29
      B             1.27
      C             0.89
     
     J(A,C) = 6.9 HZ.
  

         Hz     ppm     Int.


        127.63   1.426     35
    125.44   1.401     59
    125.31   1.400     59
    122.63   1.370     67
    121.75   1.360     65
    113.00   1.262   1000
    107.81   1.204    155
    107.44   1.200    154
    102.38   1.144     71
    101.56   1.134     68
    100.63   1.124     71
     97.31   1.087     51
     95.88   1.071     52
     94.69   1.058     45
     91.81   1.026     63
     83.44   0.932    342
     82.13   0.918    257
     80.31   0.897    462
     79.19   0.885    790
     75.44   0.843    199
     74.19   0.829    323
     66.63   0.744     49

in CDCl3

in CD3CN

in CD3OD

in DMSO-d6

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CCl4 solution

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liquid film

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4880 A,200 M,liquid

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