1-Octacosanol (557-61-9) MS
Product Name1-Octacosanol
CAS557-61-9
Molecular FormulaC28H58O
Molecular Weight410.76
InChIInChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
InChIKey CNNRPFQICPFDPO-UHFFFAOYSA-N
SmilesC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
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MassMS-NW-7939 1-octacosanol C28H58O (Mass of molecular ion: 410)
Source Temperature: 190 °C Sample Temperature: 140 °C Direct, 75 eV
17.0 1.0 18.0 5.3 27.0 2.9 28.0 1.2 29.0 13.4 31.0 3.2 39.0 2.1 41.0 35.7 42.0 9.1 43.0 82.2 44.0 3.0 53.0 1.3 54.0 7.6 55.0 71.6 56.0 32.3 57.0 100.0 58.0 4.8 66.0 1.5 67.0 12.7 68.0 30.2 69.0 65.5 70.0 30.3 71.0 52.0 72.0 3.1 73.0 1.2 80.0 1.0 81.0 11.1 82.0 44.9 83.0 78.6 84.0 21.9 85.0 33.0 86.0 2.4 95.0 7.1 96.0 22.0 97.0 75.9 98.0 15.5 99.0 10.6 109.0 3.5 110.0 9.4 111.0 43.1 112.0 11.3 113.0 7.2 123.0 2.6 124.0 6.6 125.0 24.5 126.0 8.3 127.0 4.9 137.0 1.9 138.0 5.5 139.0 14.3 140.0 6.2 141.0 3.7 152.0 3.7 153.0 10.2 154.0 4.9 155.0 3.0 166.0 3.1 167.0 7.5 168.0 4.3 169.0 2.1 180.0 2.5 181.0 5.9 182.0 3.5 183.0 1.8 194.0 2.2 195.0 5.0 196.0 3.1 197.0 1.5 208.0 2.5 209.0 4.1 210.0 2.7 211.0 1.4 222.0 2.1 223.0 3.3 224.0 2.4 225.0 1.1 236.0 1.9 237.0 3.1 238.0 2.2 250.0 1.9 251.0 2.7 252.0 1.8 264.0 1.7 265.0 2.1 266.0 1.7 278.0 1.5 279.0 2.0 280.0 1.6 292.0 1.3 293.0 1.7 294.0 1.5 306.0 1.2 307.0 1.4 308.0 1.8 320.0 1.0 321.0 1.3 322.0 1.4 335.0 1.1 336.0 1.1 364.0 5.3 365.0 1.6 392.0 17.8 393.0 6.0 394.0 1.1
90 MHz in CDCl3
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1H NMR 89.56 MHz C28 H58 O 0.046 g : 0.5 ml CDCl3 at 55C 1-octacosanol 
Assign. Shift(ppm)
A 3.618 B 1.45 C 1.27 D 0.88
Hz ppm Int.123.94 1.384 22 113.56 1.268 1000 78.94 0.882 23
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
