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4-氯乙酰乙酸乙酯(638-07-3)红外图谱(IR1)

分子式:C6H9ClO3

分子量: 164.59

InChI:InChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3

InChIKey: OHLRLMWUFVDREV-UHFFFAOYSA-N

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


  • Mass

    MS-NW-1255          
    ethyl 4-chloroacetoacetate
    C6H9ClO3            (Mass of molecular ion:    164)
    

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

          14.0       3.2
          15.0       5.5
          26.0       4.8
          27.0      25.8
          28.0       6.3
          29.0     100.0
          30.0       2.0
          31.0      15.4
          32.0       1.1
          36.0       1.1
          39.0       1.5
          41.0       3.2
          42.0      23.1
          43.0      68.5
          44.0       3.2
          45.0       9.5
          46.0       2.5
          49.0      13.7
          51.0       4.5
          55.0       2.6
          56.0       1.1
          57.0       1.0
          60.0       2.4
          69.0      19.1
          70.0       1.7
          73.0       3.3
          76.0       2.0
          77.0      25.8
          78.0       1.2
          79.0       8.3
          87.0      14.1
          88.0       1.1
          92.0       2.7
          94.0       1.0
         100.0       1.3
         115.0      77.8
         116.0       4.5
         118.0       5.2
         119.0      24.7
         120.0       2.7
         121.0       8.6
         128.0       1.6
         136.0       1.4
         164.0       6.0
         166.0       2.2
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C6 H9 Cl O3 0.04 ml : 0.5 ml CDCl3
    ethyl 4-chloroacetoacetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.328 B 4.26 C 4.249 D 4.23 E 4.22 F 4.02 G 3.654 J 1.310 K 1.294 THE RATIO OF KETO : ENOL = 5 : 1

         Hz     ppm     Int.
    

        477.75   5.335     30
        477.19   5.329     58
        476.56   5.322     29
        388.38   4.337     77
        382.56   4.272     73
        380.50   4.249   1000
        375.44   4.193     68
        374.00   4.176    265
        368.31   4.113     22
        366.94   4.098    101
        360.19   4.022     74
        327.25   3.654    750
        123.94   1.384     66
        122.75   1.371    319
        116.88   1.306    132
        115.69   1.292    691
        113.38   1.266     24
        109.69   1.225     57
        108.44   1.211    277
    

in CDCl3



CCl4 solution



liquid film



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