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17094-34-7

特戊酰基乙酸乙酯(17094-34-7)质谱(MS)

分子式:C9H16O3

分子量: 172.22

InChI:InChI=1S/C9H16O3/c1-5-12-8(11)6-7(10)9(2,3)4/h5-6H2,1-4H3

InChIKey: VUYNTIDSHCJIKF-UHFFFAOYSA-N

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

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    Mass

    MS-NW-9405          
    ethyl 4,4-dimethyl-3-oxovalerate
    C9H16O3             (Mass of molecular ion:    172)
    

       Source Temperature: 260 °C
       Sample Temperature: 160 °C
       Reservoir, 75 eV
    

          15.0       1.5
          27.0       7.0
          28.0       2.8
          29.0      31.6
          31.0       5.3
          39.0       5.8
          40.0       1.1
          41.0      33.0
          42.0       5.3
          43.0      11.0
          44.0       1.5
          45.0       5.4
          46.0       1.0
          55.0       2.9
          56.0       5.7
          57.0     100.0
          58.0       4.6
          59.0       1.0
          60.0       9.7
          61.0       7.7
          69.0       9.8
          70.0       7.7
          71.0       2.0
          83.0       1.3
          85.0      11.1
          87.0      17.2
          88.0      29.1
          89.0       2.0
         111.0       3.2
         115.0      16.6
         116.0       1.0
         117.0       3.2
         127.0       2.1
         144.0       6.4
         172.0       1.7
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C9 H16 O3 0.05 ml : 0.5 ml CDCl3
    ethyl 4,4-dimethyl-3-oxovalerate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.187 B 3.558 C 1.274 D 1.178

         Hz     ppm     Int.
    

       1684.33   4.215     58
       1677.12   4.197    174
       1669.92   4.179    179
       1662.84   4.161     64
       1422.00   3.559    423
        516.36   1.293    196
        509.16   1.275    360
        502.08   1.257    186
        470.83   1.179   1000
    

in CDCl3

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liquid film

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