2-BROMOOCTANOIC ACID(2623-82-7) MS
Product Name2-BROMOOCTANOIC ACID
CAS2623-82-7
Molecular FormulaC8H15BrO2
Molecular Weight223.11
InChIInChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey GTGTXZRPJHDASG-UHFFFAOYSA-N
SmilesC(O)(=O)C(Br)CCCCCC
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MassMS-NW-1100 2-bromooctanoic acid C8H15BrO2 (Mass of molecular ion: 222)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
14.0 1.7 15.0 2.7 16.0 1.1 17.0 1.9 18.0 9.0 26.0 4.4 27.0 54.9 28.0 7.5 29.0 62.1 30.0 1.8 31.0 3.4 32.0 1.3 36.0 3.7 38.0 2.1 39.0 38.8 40.0 7.6 41.0 98.0 42.0 32.1 43.0 77.0 44.0 14.1 45.0 11.8 50.0 1.4 51.0 3.3 52.0 1.6 53.0 10.9 54.0 5.9 55.0 71.9 56.0 15.8 57.0 20.8 58.0 5.1 59.0 4.9 60.0 23.0 61.0 3.1 65.0 1.7 66.0 1.1 67.0 14.5 68.0 5.6 69.0 14.0 70.0 18.9 71.0 8.9 72.0 1.3 73.0 100.0 74.0 5.7 75.0 1.7 77.0 1.5 79.0 2.4 80.0 5.7 81.0 7.8 82.0 13.5 83.0 15.4 84.0 6.5 85.0 19.7 86.0 5.6 87.0 7.6 88.0 2.8 94.0 7.2 95.0 6.4 96.0 5.7 97.0 17.8 98.0 6.7 99.0 19.3 100.0 4.4 101.0 34.4 102.0 2.5 106.0 1.4 107.0 2.1 108.0 1.4 109.0 1.5 113.0 7.1 114.0 1.5 115.0 22.3 116.0 2.4 120.0 1.5 121.0 1.3 122.0 1.4 124.0 3.7 125.0 9.5 126.0 1.4 127.0 1.6 133.0 1.2 135.0 1.6 137.0 1.0 138.0 77.2 139.0 2.4 140.0 77.3 141.0 2.1 142.0 2.2 143.0 32.0 144.0 3.1 149.0 2.3 151.0 6.9 153.0 7.0 165.0 1.2 167.0 1.1 179.0 1.7 180.0 1.4 181.0 1.5 182.0 1.2 193.0 14.7 194.0 1.1 195.0 14.6 196.0 1.1 200.0 3.9 207.0 1.0 222.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H15 Br O2 0.04 ml : 0.5 ml CDCl3 2-bromooctanoic acid 
Assign. Shift(ppm)
A 10.98 B 4.236 C 2.03 D 1.72 to 1.08 E 0.89
Hz ppm Int.983.57 10.983 264 387.08 4.323 282 379.76 4.241 433 377.64 4.217 46 372.58 4.161 337 180.54 2.016 182 119.02 1.329 1000 84.89 0.948 249 82.03 0.916 234 79.61 0.889 806 77.12 0.862 204 76.39 0.853 172 73.61 0.822 186
in CDCl3
CCl4 solution
liquid film
