DL-Ethyl 2-bromobutyrate(533-68-6) IR2
Product NameDL-Ethyl 2-bromobutyrate
CAS533-68-6
Molecular FormulaC6H11BrO2
Molecular Weight195.05
InChIInChI=1S/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3
InChIKey XIMFCGSNSKXPBO-UHFFFAOYSA-N
SmilesC(OCC)(=O)C(Br)CC
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MassMS-NW-1253 ethyl 2-bromobutyrate C6H11BrO2 (Mass of molecular ion: 194)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
15.0 3.4 26.0 4.0 27.0 26.0 28.0 5.2 29.0 100.0 30.0 2.1 31.0 2.3 32.0 1.0 38.0 1.6 39.0 15.3 40.0 2.8 41.0 95.3 42.0 14.7 43.0 37.0 44.0 1.4 45.0 8.2 55.0 11.8 59.0 1.8 69.0 6.6 70.0 2.5 71.0 1.5 73.0 2.8 87.0 10.1 88.0 1.3 93.0 1.0 115.0 20.1 116.0 1.4 120.0 3.7 121.0 25.7 122.0 5.0 123.0 24.7 124.0 1.2 138.0 4.2 140.0 3.9 149.0 5.3 151.0 5.2 166.0 24.5 167.0 1.4 168.0 24.0 169.0 1.4 194.0 1.0 196.0 1.0
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C6 H11 Br O2 0.05 ml : 0.5 ml CDCl3 ethyl 2-bromobutyrate 
Assign. Shift(ppm)
A 4.236 B 4.165 C *1 2.11 D *1 2.01 E 1.304 F 1.031
Hz ppm Int.1704.35 4.265 126 1703.13 4.262 123 1700.81 4.256 33 1697.14 4.247 349 1696.04 4.244 340 1690.06 4.229 355 1688.96 4.227 343 1685.18 4.217 36 1682.86 4.211 133 1681.88 4.209 129 1671.75 4.184 201 1664.79 4.166 249 1664.18 4.165 255 1657.35 4.148 205 859.13 2.150 62 852.05 2.132 125 844.85 2.114 183 837.77 2.097 191 830.57 2.079 129 824.10 2.063 45 823.36 2.061 46 816.77 2.044 132 809.33 2.026 197 802.00 2.007 161 795.04 1.990 118 787.60 1.971 69 528.20 1.322 628 521.12 1.304 1000 513.92 1.286 612 419.56 1.050 554 412.23 1.032 918 404.79 1.013 515
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1H NMR 89.56 MHz C6 H11 Br O2 0.04 ml : 0.5 ml CDCl3 ethyl 2-bromobutyrate Assign. Shift(ppm)
A 4.234 B 4.159 C 2.05 D 1.305 E 1.033
Hz ppm Int.390.06 4.356 113 383.00 4.277 431 379.63 4.239 134 375.88 4.197 504 372.75 4.163 148 372.19 4.156 172 368.81 4.119 163 365.25 4.079 143 200.94 2.244 31 194.06 2.167 52 193.13 2.157 92 191.44 2.138 37 190.69 2.130 96 187.19 2.091 36 186.31 2.081 98 185.63 2.073 112 183.63 2.051 122 183.19 2.046 106 179.88 2.009 38 178.75 1.996 104 176.88 1.975 81 176.06 1.966 102 171.56 1.916 43 169.31 1.891 52 123.69 1.382 485 121.81 1.361 31 116.69 1.303 1000 114.38 1.278 32 109.44 1.222 424 99.25 1.109 292 92.13 1.029 593 84.75 0.947 197
in CDCl3
CCl4 solution
liquid film
4880 A,200 M,liquid
