Ethyl 4-chloroacetoacetate(638-07-3) IR2
Product NameEthyl 4-chloroacetoacetate
CAS638-07-3
Molecular FormulaC6H9ClO3
Molecular Weight164.59
InChIInChI=1S/C6H9ClO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey OHLRLMWUFVDREV-UHFFFAOYSA-N
SmilesC(OCC)(=O)CC(=O)CCl
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MassMS-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
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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
CCl4 solution
liquid film
