CIS-13-DOCOSENOL(629-98-1) IR2
Product NameCIS-13-DOCOSENOL
CAS629-98-1
Molecular FormulaC22H44O
Molecular Weight324.58
InChIInChI=1S/C22H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h9-10,23H,2-8,11-22H2,1H3/b10-9-
InChIKey CFOQKXQWGLAKSK-KTKRTIGZSA-N
SmilesC(O)CCCCCCCCCCC/C=C\CCCCCCCC
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MassMS-IW-4083 cis-13-docosen-1-ol C22H44O (Mass of molecular ion: 324)
Source Temperature: 150 °C Sample Temperature: 110 °C Direct, 75 eV
18.0 3.0 27.0 3.6 28.0 1.3 29.0 12.2 31.0 6.3 39.0 4.0 41.0 44.4 42.0 8.4 43.0 40.6 44.0 1.7 53.0 3.8 54.0 24.0 55.0 82.9 56.0 20.2 57.0 33.1 58.0 1.6 65.0 1.1 66.0 6.2 67.0 43.8 68.0 41.5 69.0 59.1 70.0 16.6 71.0 13.8 72.0 1.1 77.0 1.0 79.0 4.3 80.0 6.0 81.0 48.2 82.0 100.0 83.0 58.9 84.0 10.3 85.0 8.5 86.0 1.0 93.0 1.6 94.0 3.4 95.0 44.6 96.0 93.7 97.0 43.8 98.0 7.0 99.0 2.3 108.0 1.5 109.0 27.9 110.0 36.0 111.0 17.3 112.0 3.9 113.0 1.2 122.0 2.4 123.0 20.3 124.0 26.4 125.0 8.1 126.0 2.4 136.0 1.6 137.0 14.2 138.0 18.3 139.0 4.4 140.0 1.6 151.0 5.6 152.0 10.4 153.0 2.6 154.0 1.1 165.0 3.2 166.0 7.0 167.0 1.8 179.0 2.2 180.0 5.2 181.0 1.2 193.0 1.7 194.0 4.4 195.0 1.0 207.0 1.4 208.0 3.8 221.0 1.1 222.0 3.5 235.0 1.0 236.0 3.4 249.0 1.6 250.0 4.2 263.0 1.2 264.0 3.0 278.0 4.4 306.0 29.9 307.0 7.3 324.0 1.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C22 H44 O 0.031 g : 0.5 ml CDCl3 cis-13-docosen-1-ol 
Assign. Shift(ppm)
A 5.35 B 3.635 C 2.013 D 1.561 E 1.31 F 1.27 G 0.880
Hz ppm Int.2142.46 5.361 88 2137.82 5.350 179 2136.84 5.347 93 2133.30 5.338 90 1459.72 3.653 104 1453.00 3.636 210 1446.41 3.620 109 814.21 2.038 54 807.74 2.022 146 802.00 2.007 137 795.29 1.990 69 632.57 1.583 50 625.37 1.565 72 625.00 1.564 72 617.92 1.547 69 530.15 1.327 185 529.79 1.326 185 524.90 1.314 228 505.98 1.267 1000 359.01 0.899 109 352.29 0.882 358 345.34 0.865 137
in CDCl3
KBr disc
nujol mull
