Linolenic acid(463-40-1) IR1
Product NameLinolenic acid
CAS463-40-1
Molecular FormulaC18H30O2
Molecular Weight278.43
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-N
SmilesC(O)(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
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MassMS-NW-5578 cis,cis,cis-9,12,15-octadecatrienoic acid C18H30O2 (Mass of molecular ion: 278)
Source Temperature: 190 °C Sample Temperature: 90 °C Direct, 75 eV
26.0 1.0 27.0 27.3 28.0 5.2 29.0 34.6 30.0 1.0 31.0 2.9 39.0 29.8 40.0 5.1 41.0 100.0 42.0 7.3 43.0 19.7 45.0 8.7 51.0 4.5 52.0 3.4 53.0 19.6 54.0 18.6 55.0 61.7 56.0 4.4 57.0 5.7 59.0 2.9 60.0 11.6 63.0 1.4 65.0 11.2 66.0 11.2 67.0 73.1 68.0 18.6 69.0 21.6 70.0 1.8 71.0 2.5 73.0 7.5 77.0 24.1 78.0 11.6 79.0 78.1 80.0 36.6 81.0 38.4 82.0 17.6 83.0 7.6 84.0 1.2 85.0 1.6 87.0 2.2 91.0 23.0 92.0 5.6 93.0 33.9 94.0 16.2 95.0 35.9 96.0 11.0 97.0 3.7 101.0 1.4 103.0 1.2 105.0 6.6 106.0 2.6 107.0 12.6 108.0 26.4 109.0 9.6 110.0 4.6 111.0 1.5 115.0 1.5 117.0 2.0 119.0 2.8 120.0 1.4 121.0 9.3 122.0 6.1 123.0 3.1 124.0 2.1 131.0 1.4 133.0 1.5 135.0 6.4 136.0 4.4 137.0 1.7 138.0 1.0 147.0 1.0 149.0 3.7 150.0 2.0 163.0 1.1 209.0 1.8 222.0 4.4 278.0 5.9 279.0 1.2 280.0 3.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C18 H30 O2 0.04 ml : 0.5 ml CDCl3 cis,cis,cis-9,12,15-octadecatrienoic acid 
Assign. Shift(ppm)
A 10.9 B 5.54 to 5.17 C 2.801 D 2.33 E 2.13 to 1.95 F 1.64 G 1.48 to 1.26 J 0.973
Hz ppm Int.485.86 5.425 229 484.84 5.414 208 480.40 5.365 594 476.81 5.324 304 475.70 5.312 251 474.84 5.302 244 251.31 2.807 312 210.29 2.349 211 203.20 2.269 168 185.42 2.071 228 146.20 1.633 93 118.86 1.328 1000 94.59 1.057 284 90.92 1.016 31 87.33 0.976 542 83.65 0.935 49 82.71 0.924 45 79.64 0.890 266 76.14 0.851 28 75.37 0.842 26
in CDCl3
liquid film
