2-Bromovaleric acid(584-93-0) MS
Product Name2-Bromovaleric acid
CAS584-93-0
Molecular FormulaC5H9BrO2
Molecular Weight181.03
InChIInChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
InChIKey WMFATTFQNRPXBQ-UHFFFAOYSA-N
SmilesC(O)(=O)C(Br)CCC
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MassMS2015-05126CW 2-bromovaleric acid C5H9BrO2 (Mass of molecular ion: 180)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
26.0 3.3 27.0 18.7 28.0 13.3 29.0 13.5 31.0 1.2 32.0 3.5 38.0 1.8 39.0 14.2 40.0 2.3 41.0 23.3 42.0 1.6 43.0 5.9 44.0 4.6 45.0 7.4 50.0 2.2 51.0 2.5 52.0 1.0 53.0 5.0 54.0 4.2 55.0 50.7 56.0 8.6 57.0 6.1 58.0 1.8 59.0 6.1 60.0 2.0 68.0 1.4 71.0 2.0 72.0 1.7 73.0 12.9 74.0 1.4 79.0 1.2 80.0 1.8 81.0 1.3 82.0 2.9 83.0 12.8 84.0 1.2 85.0 1.4 99.0 1.8 100.0 4.7 101.0 31.2 102.0 1.9 106.0 1.6 107.0 2.3 108.0 1.4 109.0 2.2 120.0 5.1 122.0 4.6 135.0 1.4 137.0 1.0 138.0 97.5 139.0 2.6 140.0 100.0 141.0 2.1 151.0 1.4 153.0 1.3
90 MHz in CDCl3
in CDCl3
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1H NMR 89.56 MHz C5 H9 Br O2 0.04 ml : 0.5 ml CDCl3 2-bromovaleric acid 
Assign. Shift(ppm)
A 11.65 B 4.260 C 2.02 D 1.50 E 0.97
Hz ppm Int.1043.48 11.652 513 388.87 4.343 282 381.89 4.265 371 374.43 4.181 313 194.79 2.175 94 192.41 2.149 95 187.41 2.093 153 186.15 2.079 206 185.51 2.072 192 180.75 2.019 121 178.69 1.996 419 172.18 1.923 157 171.07 1.911 167 145.92 1.630 106 143.70 1.605 96 138.30 1.545 189 137.03 1.531 128 135.28 1.511 104 134.73 1.505 108 132.35 1.478 86 130.68 1.460 201 128.62 1.437 116 127.35 1.422 106 124.02 1.385 139 122.75 1.371 83 94.42 1.055 311 93.55 1.045 566 86.65 0.968 1000 79.27 0.886 274 77.84 0.870 148
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in CDCl3
CCl4 solution
liquid film
