1-Bromooctane(111-83-1) MS
Product Name1-Bromooctane
CAS111-83-1
Molecular FormulaC8H17Br
Molecular Weight193.12
InChIInChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKey VMKOFRJSULQZRM-UHFFFAOYSA-N
SmilesC(Br)CCCCCCC
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MassMS-NW-8349 1-bromooctane C8H17Br (Mass of molecular ion: 192)
Source Temperature: 250 °C Sample Temperature: 140 °C Reservoir, 75 eV
26.0 1.3 27.0 23.6 28.0 5.5 29.0 32.7 39.0 15.2 40.0 2.9 41.0 71.6 42.0 20.1 43.0 100.0 44.0 3.5 53.0 3.7 54.0 2.2 55.0 63.5 56.0 20.6 57.0 99.6 58.0 4.4 67.0 2.3 68.0 1.6 69.0 31.7 70.0 12.3 71.0 70.1 72.0 3.9 83.0 9.0 84.0 3.4 85.0 1.6 107.0 3.1 109.0 2.9 121.0 1.0 135.0 57.2 136.0 2.6 137.0 55.6 138.0 2.4 149.0 4.9 151.0 4.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H17 Br 0.04 ml : 0.5 ml CDCl3 1-bromooctane 
Assign. Shift(ppm)
A 3.396 B 1.84 C 1.55 to 1.42 D 1.30 E 0.887
Hz ppm Int.311.50 3.479 283 304.75 3.403 684 298.13 3.329 399 174.00 1.943 72 173.19 1.934 78 172.63 1.928 80 172.19 1.923 73 171.06 1.911 66 170.75 1.907 65 170.38 1.903 64 169.81 1.897 68 169.31 1.891 71 166.69 1.862 129 165.94 1.853 126 164.63 1.839 97 163.50 1.826 78 163.00 1.821 73 162.69 1.817 72 162.19 1.811 74 159.94 1.786 114 159.63 1.783 119 155.88 1.741 43 155.50 1.737 41 154.88 1.730 40 154.50 1.726 43 154.19 1.722 43 153.75 1.717 45 153.25 1.712 45 152.94 1.708 45 138.44 1.546 47 138.00 1.541 53 137.56 1.536 52 137.00 1.530 53 136.69 1.527 54 134.00 1.497 79 133.38 1.490 76 132.81 1.483 79 131.94 1.474 79 131.50 1.469 81 130.63 1.459 95 130.31 1.456 96 129.81 1.450 100 127.50 1.424 116 126.81 1.416 120 116.69 1.303 1000 104.06 1.162 62 102.25 1.142 45 101.56 1.134 42 100.88 1.127 40 100.19 1.119 37 88.25 0.986 50 84.75 0.947 165 84.38 0.943 165 79.25 0.885 525 75.38 0.842 101 73.19 0.818 122
in CDCl3
liquid film
4880 A,200 M,liquid
