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Back ChemicalBook Home>CAS DataBase List>7779-75-1More Spectrum> Isobutyl acetoacetate(7779-75-1) IR1

Isobutyl acetoacetate(7779-75-1) IR1

Molecular FormulaC8H14O3

Molecular Weight158.2

InChIInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

InChIKey ZYXNLVMBIHVDRH-UHFFFAOYSA-N

SmilesC(OCC(C)C)(=O)CC(=O)C


  • Mass

    MS-IW-6320          
    isobutyl acetoacetate
    C8H14O3             (Mass of molecular ion:    158)
    

       Source Temperature: 210 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          15.0       3.8
          27.0       8.0
          28.0       3.7
          29.0      16.5
          31.0       3.5
          33.0       3.0
          39.0       6.5
          40.0       1.3
          41.0      27.7
          42.0      10.3
          43.0     100.0
          44.0       3.8
          55.0       3.5
          56.0      55.4
          57.0      45.4
          58.0      12.7
          59.0       1.5
          60.0      12.0
          61.0       3.1
          69.0       4.6
          70.0       1.0
          71.0       2.4
          73.0       6.9
          74.0       1.1
          84.0       9.6
          85.0      70.2
          86.0       3.4
          87.0       3.0
         102.0       8.9
         103.0      41.1
         104.0       1.9
         115.0       2.2
         116.0       1.6
         158.0       1.8
         159.0       1.0
    

90 MHz in CDCl3

400 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C8 H14 O3 0.04 ml : 0.5 ml CDCl3
    isobutyl acetoacetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.01 B 3.931 C 3.912 D 3.47 E 2.28 G 1.95 J 0.94 400MHZ : HSP-45-036

         Hz     ppm     Int.
    

        355.44   3.969    387
        353.50   3.948     62
        348.88   3.896    418
        346.81   3.873     67
        310.81   3.471    417
        310.44   3.467    423
        204.06   2.279   1000
        182.13   2.034     40
        175.31   1.958    122
        168.63   1.883     46
        161.94   1.809     35
         89.25   0.997     32
         87.38   0.976    985
         85.56   0.956     79
         83.88   0.937     34
         83.56   0.934     34
         80.81   0.903    741
    


  • 1H NMR 399.65 MHz
    C8 H14 O3 0.05 ml : 0.5 ml CDCl3
    isobutyl acetoacetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.11 B 5.010 C 3.929 D 3.912 E 3.480 F 2.279 G 1.96 J 1.95 K 0.942 L 0.917 J(B,F)=-0.7HZ

         Hz     ppm     Int.
    

       2002.56   5.011     29
       2001.83   5.009     27
       1573.95   3.939    433
       1567.36   3.922    446
       1566.07   3.919    103
       1559.30   3.902     56
       1390.97   3.481    555
        910.89   2.280    794
        795.86   1.992     44
        789.26   1.975     87
        782.49   1.958    182
        775.71   1.941     91
        769.12   1.925     48
        379.89   0.951   1000
        373.11   0.934    956
        369.63   0.925    140
        362.85   0.908    100
    

in CDCl3



CCl4 solution



liquid film



4880 A,200 M,liquid



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