2-ETHYL-2-METHYLACETOACETIC ACID ETHYL ESTER(33697-53-9) MS
Product Name2-ETHYL-2-METHYLACETOACETIC ACID ETHYL ESTER
CAS33697-53-9
Molecular FormulaC9H16O3
Molecular Weight172.22
InChIInChI=1S/C9H16O3/c1-5-9(4,7(3)10)8(11)12-6-2/h5-6H2,1-4H3
InChIKey NWMTWESXONQJPU-UHFFFAOYSA-N
SmilesC(OCC)(=O)C(CC)(C)C(=O)C
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MassMS-IW-4788 ethyl 2-ethyl-2-methyl-3-oxobutyrate C9H16O3 (Mass of molecular ion: 172)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 4.2 18.0 1.5 26.0 3.2 27.0 13.8 28.0 7.2 29.0 25.8 31.0 1.7 39.0 6.9 40.0 1.2 41.0 16.7 42.0 2.6 43.0 90.2 44.0 9.1 45.0 7.3 51.0 1.3 53.0 3.2 54.0 1.7 55.0 14.8 56.0 3.8 57.0 9.7 59.0 2.7 67.0 3.8 69.0 20.0 70.0 2.5 71.0 2.7 72.0 1.8 73.0 5.8 74.0 2.2 79.0 1.8 81.0 1.0 82.0 1.8 83.0 6.5 84.0 15.9 85.0 5.5 87.0 88.1 88.0 4.0 98.0 3.5 99.0 8.5 100.0 2.1 101.0 7.3 102.0 35.3 103.0 2.7 115.0 52.4 116.0 4.0 127.0 17.7 128.0 1.6 129.0 3.3 130.0 100.0 131.0 8.1 144.0 2.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H16 O3 0.05 ml : 0.5 ml CDCl3 ethyl 2-ethyl-2-methyl-3-oxobutyrate 
Assign. Shift(ppm)
A 4.202 B 2.149 C *1 1.944 D *1 1.821 E 1.315 F 1.271 G 0.840
Hz ppm Int.1690.92 4.232 109 1683.72 4.213 301 1676.64 4.196 308 1669.43 4.178 116 858.89 2.150 1000 789.92 1.977 57 782.35 1.958 66 775.88 1.942 97 768.31 1.923 94 760.74 1.904 34 744.26 1.863 33 736.69 1.844 98 729.25 1.825 105 722.66 1.809 68 715.09 1.790 60 533.33 1.335 41 525.63 1.316 898 515.26 1.290 358 508.18 1.272 608 500.98 1.254 334 343.26 0.859 324 335.82 0.841 566 331.18 0.829 38 328.25 0.822 290
in CDCl3
liquid film
