1-Octanol(111-87-5) MS
Molecular FormulaC8H18O
Molecular Weight130.23
InChIInChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey KBPLFHHGFOOTCA-UHFFFAOYSA-N
SmilesC(O)CCCCCCC
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MassMS2014-05097CW 1-octanol C8H18O (Mass of molecular ion: 130)
Source Temperature: 250 °C Sample Temperature: 250 °C Reservoir, 70 eV
14.0 1.1 18.0 1.0 26.0 1.1 27.0 18.8 28.0 4.4 29.0 24.4 31.0 25.3 32.0 3.3 39.0 18.6 40.0 4.0 41.0 74.3 42.0 44.1 43.0 59.1 44.0 5.0 45.0 4.0 51.0 1.3 53.0 5.7 54.0 6.4 55.0 91.0 56.0 100.0 57.0 40.8 58.0 2.0 65.0 1.1 67.0 7.5 68.0 21.2 69.0 76.5 70.0 80.4 71.0 11.0 73.0 3.4 79.0 1.0 81.0 2.9 82.0 12.3 83.0 56.4 84.0 82.6 85.0 7.1 95.0 1.0 97.0 6.1 100.0 1.1 112.0 5.0
in CDCl3
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H18 O 0.05 ml : 0.5 ml CDCl3 1-octanol 
Assign. Shift(ppm)
A 3.604 B 2.40 C 1.55 to 1.48 D 1.29 E 0.884
Hz ppm Int.327.38 3.656 87 323.31 3.610 156 317.44 3.545 99 215.19 2.403 116 156.38 1.747 30 156.06 1.743 30 155.38 1.735 33 155.06 1.732 33 154.56 1.726 35 153.94 1.719 37 153.19 1.711 39 152.88 1.708 41 150.38 1.680 49 149.06 1.665 58 146.13 1.632 87 145.63 1.627 88 145.31 1.623 88 145.19 1.622 88 144.94 1.619 88 144.56 1.615 88 139.06 1.553 138 138.75 1.550 137 137.44 1.535 130 137.00 1.530 129 136.69 1.527 129 136.38 1.523 128 136.06 1.520 129 135.75 1.516 130 133.69 1.493 141 132.44 1.479 146 131.88 1.473 146 130.69 1.460 144 115.06 1.285 1000 100.81 1.126 55 99.38 1.110 46 98.81 1.104 44 98.38 1.099 43 97.50 1.089 40 97.00 1.084 39 96.56 1.079 38 95.69 1.069 37 94.94 1.061 35 94.50 1.056 37 94.13 1.052 36 93.69 1.047 35 93.38 1.043 35 92.69 1.035 36 92.31 1.031 36 92.00 1.028 36 91.38 1.021 37 90.94 1.016 38 84.19 0.941 160 79.00 0.883 408 73.19 0.818 112
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
