1-Chlorooctane(111-85-3) 13C NMR
Product Name1-Chlorooctane
CAS111-85-3
Molecular FormulaC8H17Cl
Molecular Weight148.67
InChIInChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKey CNDHHGUSRIZDSL-UHFFFAOYSA-N
SmilesC(Cl)CCCCCCC
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MassMS-NW-0874 1-chlorooctane C8H17Cl (Mass of molecular ion: 148)
Source Temperature: 280 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.0 27.0 18.9 28.0 4.0 29.0 25.1 39.0 13.9 40.0 2.3 41.0 57.8 42.0 19.4 43.0 77.8 44.0 2.5 49.0 2.1 51.0 1.1 53.0 3.5 54.0 2.5 55.0 58.2 56.0 23.4 57.0 37.3 58.0 1.6 63.0 4.1 65.0 1.3 67.0 2.4 68.0 2.6 69.0 37.5 70.0 21.0 71.0 13.2 77.0 2.2 82.0 1.0 83.0 17.0 84.0 6.5 85.0 2.0 91.0 100.0 92.0 4.5 93.0 34.0 94.0 1.4 97.0 1.0 105.0 10.0 107.0 3.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H17 Cl 0.04 ml : 0.5 ml CDCl3 1-chlorooctane 
Assign. Shift(ppm)
A 3.52 B 1.77 C 1.50 D 1.56 to 1.08 E 0.89
Hz ppm Int.322.31 3.599 290 315.75 3.526 792 309.06 3.451 472 167.06 1.866 56 166.75 1.862 57 166.44 1.859 59 165.19 1.845 73 164.69 1.839 72 163.63 1.828 63 163.25 1.823 63 163.13 1.822 63 162.38 1.814 63 161.56 1.804 67 158.63 1.772 121 158.06 1.765 123 155.31 1.735 72 152.19 1.700 103 150.69 1.683 89 149.81 1.673 70 147.31 1.645 44 147.00 1.642 43 146.31 1.634 50 145.69 1.627 53 145.19 1.622 50 144.69 1.616 51 142.94 1.597 36 142.63 1.593 33 141.56 1.581 37 140.69 1.571 39 140.13 1.565 41 139.50 1.558 39 139.13 1.554 40 138.69 1.549 38 137.56 1.536 57 136.13 1.520 68 134.63 1.504 80 134.00 1.497 83 133.38 1.490 81 133.25 1.488 81 131.94 1.474 85 130.94 1.463 99 129.81 1.450 106 129.13 1.442 106 128.63 1.437 103 127.19 1.421 123 126.81 1.416 122 116.75 1.304 1000 103.00 1.151 43 102.63 1.146 40 102.13 1.141 39 101.19 1.130 37 100.75 1.125 35 100.44 1.122 32 88.94 0.994 35 84.44 0.943 158 83.50 0.933 148 82.19 0.918 138 81.38 0.909 133 79.25 0.885 583 74.75 0.835 82 73.13 0.817 116 72.06 0.805 95
in CDCl3
liquid film
4880 A,200 M,liquid
