3702-98-5

4,4,4-三氯乙酰乙酸乙酯(3702-98-5)质谱(MS)

产品名称:4,4,4-三氯乙酰乙酸乙酯

CAS:3702-98-5

分子式:C6H7Cl3O3

分子量: 233.48

InChI:InChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3

InChIKey: XGIRWPYENXRJMZ-UHFFFAOYSA-N

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

¹HNMR

¹³CNMR

IR1

Mass

MS-IW-1794          
ethyl 4,4,4-trichloro-3-oxobutyrate
C6H7Cl3O3           (Mass of molecular ion:    232)

   Source Temperature: 230 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      14.0       2.8
      15.0       5.1
      25.0       1.1
      26.0       5.6
      27.0      27.4
      28.0       7.2
      29.0      98.0
      30.0       5.0
      31.0       9.5
      35.0       1.8
      36.0      10.0
      37.0       1.1
      38.0       3.3
      41.0       7.5
      42.0      25.2
      43.0     100.0
      44.0       6.4
      45.0      10.8
      46.0       1.6
      47.0       4.8
      49.0       2.8
      53.0       1.4
      59.0       1.1
      60.0       2.1
      61.0       6.0
      62.0       1.0
      63.0       5.4
      65.0       1.3
      69.0      15.3
      73.0       6.1
      77.0       1.2
      82.0       8.5
      83.0       3.1
      84.0       5.6
      85.0       2.1
      87.0      10.8
      89.0       1.2
      96.0       1.5
     105.0      14.7
     107.0       5.0
     110.0       6.8
     112.0       4.4
     115.0      94.9
     116.0       5.5
     117.0      11.6
     119.0      11.2
     121.0       3.7
     123.0       2.6
     125.0       2.9
     127.0       1.2
     133.0       1.3
     141.0       1.2
     145.0       1.6
     147.0       1.3
     151.0       1.0
     152.0       1.1
     153.0       1.3
     169.0       4.5
     171.0       2.8
     187.0      17.4
     189.0      16.9
     191.0       5.4

parameter in CDCl3

¹H NMR	300 MHz
C₆ H₇ Cl₃ O₃	0.05 ml : 0.5 ml CDCl₃
ethyl 4,4,4-trichloro-3-oxobutyrate

    Parameter     ppm  Hz

      D(A)         4.258
      D(C)         1.307
       J(A,C)          7.2
     
      D(B)         4.036

     Hz     ppm     Int.

   1288.24   4.294    121
   1281.07   4.270    369
   1273.86   4.246    375
   1266.66   4.222    128
   1210.81   4.036   1000
    399.28   1.331    379
    392.10   1.307    748
    384.90   1.283    367

in CDCl3