2-BROMOHEXADECANOIC ACID(18263-25-7) IR1
Product Name2-BROMOHEXADECANOIC ACID
CAS18263-25-7
Molecular FormulaC16H31BrO2
Molecular Weight335.32
InChIInChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey DPRAYRYQQAXQPE-UHFFFAOYSA-N
SmilesC(O)(=O)C(Br)CCCCCCCCCCCCCC
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MassMS-NW-7854 2-bromohexadecanoic acid C16H31BrO2 (Mass of molecular ion: 334)
Source Temperature: 200 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 3.1 27.0 7.2 28.0 2.6 29.0 24.4 39.0 4.2 40.0 1.4 41.0 50.0 42.0 13.8 43.0 100.0 44.0 4.0 45.0 2.8 53.0 3.3 54.0 6.2 55.0 51.2 56.0 23.1 57.0 76.3 58.0 3.7 59.0 1.9 60.0 6.0 61.0 1.4 66.0 1.0 67.0 12.6 68.0 10.1 69.0 33.4 70.0 17.6 71.0 32.8 72.0 1.9 73.0 52.8 74.0 2.8 79.0 2.5 80.0 6.5 81.0 15.0 82.0 13.4 83.0 26.9 84.0 15.4 85.0 17.1 86.0 3.7 87.0 6.7 88.0 1.1 93.0 1.7 94.0 1.7 95.0 13.0 96.0 11.8 97.0 22.0 98.0 16.5 99.0 12.2 100.0 3.0 101.0 7.2 102.0 1.5 107.0 1.3 108.0 1.6 109.0 8.7 110.0 6.8 111.0 11.1 112.0 6.5 113.0 10.4 114.0 5.5 115.0 8.3 116.0 2.1 119.0 1.1 121.0 1.7 122.0 1.2 123.0 6.0 124.0 4.5 125.0 6.4 126.0 3.9 127.0 7.6 128.0 1.7 129.0 7.7 133.0 1.0 134.0 1.3 135.0 1.6 136.0 1.1 137.0 4.4 138.0 25.2 139.0 5.1 140.0 24.4 141.0 2.7 143.0 3.3 144.0 1.2 147.0 1.0 148.0 1.3 149.0 1.2 151.0 4.9 152.0 4.8 153.0 4.5 154.0 1.5 155.0 1.6 157.0 9.8 158.0 2.4 165.0 2.2 166.0 1.5 167.0 1.4 171.0 9.1 172.0 1.8 179.0 1.5 180.0 3.3 181.0 1.0 182.0 3.6 185.0 3.7 186.0 1.2 192.0 4.0 193.0 9.5 194.0 4.6 195.0 9.0 196.0 1.1 197.0 3.1 199.0 1.6 207.0 8.8 209.0 8.4 211.0 1.0 213.0 9.8 214.0 1.3 218.0 1.6 219.0 1.9 227.0 5.1 228.0 1.0 235.0 1.2 236.0 11.9 237.0 5.4 249.0 2.8 251.0 2.5 254.0 1.8 255.0 16.8 256.0 4.6 263.0 2.4 265.0 2.3 334.0 7.6 335.0 1.7 336.0 7.8 337.0 1.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C16 H31 Br O2 0.036 g : 0.5 ml CDCl3 2-bromohexadecanoic acid 
Assign. Shift(ppm)
A 9. B 4.233 C 2.03 D 1.4 E 1.26 F 0.88
Hz ppm Int.379.50 4.238 33 135.06 1.509 30 134.19 1.499 33 133.88 1.495 31 133.50 1.491 32 133.00 1.486 33 132.63 1.481 32 132.13 1.476 34 131.38 1.467 36 130.75 1.460 39 130.25 1.455 41 129.63 1.448 42 128.88 1.440 42 128.56 1.436 42 127.88 1.428 45 127.19 1.421 48 126.31 1.411 51 125.75 1.405 53 125.31 1.400 58 125.00 1.396 59 123.38 1.378 72 112.81 1.260 1000 107.00 1.195 39 105.38 1.177 30 83.88 0.937 33 83.06 0.928 32 82.44 0.921 30 82.25 0.919 30 81.81 0.914 30 81.38 0.909 31 81.06 0.906 32 78.94 0.882 77 78.81 0.880 77
in CDCl3
KBr disc
nujol mull
