4,4,4-TRICHLOROACETOACETIC ACID ETHYL ESTER(3702-98-5) MS
Product Name4,4,4-TRICHLOROACETOACETIC ACID ETHYL ESTER
CAS3702-98-5
Molecular FormulaC6H7Cl3O3
Molecular Weight233.48
InChIInChI=1S/C6H7Cl3O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey XGIRWPYENXRJMZ-UHFFFAOYSA-N
SmilesC(OCC)(=O)CC(=O)C(Cl)(Cl)Cl
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MassMS-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
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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
liquid film
