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123-42-2

二丙酮醇(123-42-2)質(zhì)譜(MS)

產(chǎn)品名稱:二丙酮醇

CAS:123-42-2

分子式:C6H12O2

分子量: 116.16

InChI:InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N

Smiles:CC(=O)CC(O)(C)C

  • 圖譜
    Mass 

    MS-NW-1233          
4-hydroxy-4-methyl-2-pentanone
C6H12O2             (Mass of molecular ion:    116)


       Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV


          14.0       1.6
      15.0      12.7
      18.0       1.2
      26.0       1.4
      27.0       4.4
      28.0       3.8
      29.0       2.9
      31.0       7.6
      39.0       3.6
      41.0       5.8
      42.0       3.4
      43.0     100.0
      44.0       2.4
      55.0       1.9
      56.0       3.4
      57.0       1.1
      58.0      21.0
      59.0      38.1
      60.0       1.4
      83.0       2.0
      98.0       3.2
     101.0      12.2

90 MHz in CDCl3

  • 圖譜

    1H NMR 89.56 MHz
    C6 H12 O2 0.04 ml : 0.5 ml CDCl3
    4-hydroxy-4-methyl-2-pentanone
    ChemicalStructure 
        Assign.     Shift(ppm)
    
      A             3.81
      B             2.64
      C             2.18
      D             1.256
  

         Hz     ppm     Int.


        341.00   3.808     65
    236.13   2.637    217
    195.44   2.183    502
    114.50   1.279     25
    112.50   1.257   1000

in CDCl3

  • 圖譜

CCl4 solution

  • 圖譜

liquid film

  • 圖譜

4880 A,200 M,liquid

  • 圖譜

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