638-07-3

4-氯乙酰乙酸乙酯(638-07-3)核磁图(¹HNMR)

产品名称:4-氯乙酰乙酸乙酯

CAS:638-07-3

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

    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