2-Bromobutyric acid methyl ester(3196-15-4) MS
Product Name2-Bromobutyric acid methyl ester
CAS3196-15-4
Molecular FormulaC5H9BrO2
Molecular Weight181.03
InChIInChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
InChIKey UFQQDNMQADCHGH-UHFFFAOYSA-N
SmilesC(OC)(=O)C(Br)CC
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MassMS-IW-5464 methyl 2-bromobutyrate C5H9BrO2 (Mass of molecular ion: 180)
Source Temperature: 240 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 21.6 26.0 2.9 27.0 13.1 28.0 2.3 29.0 10.5 30.0 1.5 31.0 4.0 37.0 1.5 38.0 3.1 39.0 22.8 40.0 4.8 41.0 82.2 42.0 10.8 43.0 5.0 44.0 1.5 45.0 2.1 55.0 11.0 59.0 100.0 60.0 3.0 68.0 4.7 69.0 25.6 70.0 3.0 72.0 1.0 74.0 1.4 79.0 1.9 80.0 4.4 81.0 1.9 82.0 4.3 87.0 2.9 93.0 3.0 94.0 3.0 95.0 3.6 96.0 2.5 101.0 58.2 102.0 3.4 107.0 1.4 120.0 4.7 121.0 29.5 122.0 5.6 123.0 28.8 124.0 1.0 135.0 1.0 149.0 7.2 151.0 7.0 152.0 86.4 153.0 3.1 154.0 84.1 155.0 2.9
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C5 H9 Br O2 9.6 mol% in CDCl3 methyl 2-bromobutyrate 
Assign. Shift(ppm)
A 1.03 B 2.06 C 4.19 D 3.784
Hz ppm Int.382.13 4.267 57 375.25 4.190 67 374.56 4.183 65 367.69 4.106 60 338.88 3.784 1000 194.13 2.168 32 193.25 2.158 48 190.94 2.132 51 186.38 2.082 51 185.69 2.074 55 184.56 2.061 31 183.88 2.054 61 183.38 2.048 46 178.88 1.998 54 177.06 1.977 45 176.25 1.968 48 99.19 1.108 132 92.00 1.028 266 84.69 0.946 92 84.06 0.939 56
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1H NMR 399.65 MHz C5 H9 Br O2 0.05 ml : 0.5 ml CDCl3 methyl 2-bromobutyrate Assign. Shift(ppm)
A 4.192 B 3.786 C *1 2.110 D *1 2.016 E 1.031 J(C,D)=-14.4HZ
Hz ppm Int.1682.50 4.210 126 1675.66 4.193 147 1674.93 4.191 160 1667.97 4.174 126 1513.31 3.787 1000 859.74 2.152 43 852.42 2.133 76 845.34 2.116 116 838.13 2.098 119 831.30 2.081 81 825.81 2.067 26 823.97 2.062 30 818.36 2.048 82 810.91 2.030 122 803.47 2.011 108 796.39 1.993 72 789.06 1.975 46 419.31 1.050 355 411.99 1.031 580 404.54 1.013 321
in CDCl3
liquid film
