TRILINOLEIN(537-40-6) MS
Product NameTRILINOLEIN
CAS537-40-6
Molecular FormulaC57H98O6
Molecular Weight879.38
InChIInChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKey HBOQXIRUPVQLKX-BBWANDEASA-N
SmilesC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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MassMS-IW-5614 1,2,3-propanetriyl tris(cis,cis-9,12-octadecadienoate) C57H98O6 (Mass of molecular ion: 878)
Source Temperature: 190 °C Sample Temperature: 240 °C Direct, 75 eV
15.0 1.0 17.0 1.0 18.0 4.3 26.0 3.8 27.0 15.1 28.0 12.0 29.0 18.5 31.0 1.3 38.0 1.0 39.0 13.9 40.0 3.6 41.0 52.9 42.0 10.3 43.0 35.1 44.0 5.2 45.0 3.3 50.0 1.1 51.0 2.3 52.0 1.6 53.0 11.0 54.0 31.1 55.0 84.0 56.0 12.4 57.0 25.2 58.0 2.3 59.0 1.5 60.0 5.8 61.0 1.1 63.0 1.1 65.0 5.6 66.0 7.0 67.0 100.0 68.0 32.5 69.0 44.9 70.0 5.6 71.0 10.2 72.0 1.1 73.0 5.2 77.0 10.4 78.0 5.7 79.0 41.0 80.0 27.0 81.0 83.0 82.0 38.6 83.0 27.3 84.0 6.6 85.0 7.6 87.0 1.8 91.0 24.4 92.0 8.8 93.0 27.0 94.0 15.8 95.0 61.1 96.0 30.5 97.0 18.1 98.0 11.4 99.0 7.1 100.0 1.5 101.0 2.8 103.0 1.5 104.0 1.9 105.0 20.4 106.0 6.8 107.0 17.1 108.0 10.6 109.0 31.1 110.0 19.1 111.0 10.0 112.0 3.7 113.0 3.9 114.0 1.3 115.0 3.4 116.0 2.8 117.0 8.3 118.0 2.0 119.0 10.5 120.0 4.7 121.0 17.1 122.0 8.6 123.0 21.5 124.0 11.2 125.0 5.7 126.0 2.5 127.0 4.8 128.0 2.3 129.0 7.5 130.0 1.9 131.0 9.1 132.0 2.4 133.0 9.3 134.0 4.4 135.0 15.9 136.0 10.5 137.0 13.1 138.0 6.5 139.0 3.3 140.0 2.4 141.0 2.4 142.0 1.1 143.0 4.0 144.0 1.3 145.0 5.3 146.0 2.2 147.0 8.9 148.0 4.5 149.0 13.4 150.0 8.8 151.0 8.9 152.0 3.9 153.0 5.0 154.0 2.1 155.0 4.2 156.0 1.0 157.0 2.6 158.0 1.5 159.0 4.9 160.0 2.0 161.0 7.1 162.0 4.1 163.0 9.9 164.0 6.6 165.0 6.6 166.0 2.2 167.0 2.8 168.0 2.8 169.0 2.2 171.0 3.8 172.0 1.0 173.0 3.6 174.0 1.3 175.0 5.7 176.0 3.1 177.0 5.8 178.0 3.9 179.0 3.1 180.0 1.7 181.0 2.6 182.0 2.2 183.0 2.7 185.0 3.2 186.0 1.0 187.0 4.0 188.0 1.2 189.0 5.3 190.0 2.4 191.0 4.2 192.0 1.6 193.0 2.5 194.0 1.9 195.0 2.6 196.0 2.1 197.0 1.6 199.0 2.8 200.0 1.0 201.0 4.4 202.0 1.2 203.0 3.0 204.0 1.5 205.0 3.3 206.0 2.4 207.0 2.1 208.0 1.1 209.0 2.5 210.0 1.7 211.0 1.8 213.0 2.7 214.0 1.3 215.0 3.0 217.0 2.0 218.0 2.6 219.0 2.9 220.0 2.8 221.0 2.6 222.0 1.4 223.0 2.5 225.0 1.4 227.0 2.1 228.0 1.5 229.0 2.5 230.0 1.1 231.0 1.6 232.0 3.5 233.0 2.5 234.0 4.7 235.0 2.7 236.0 1.1 237.0 2.3 238.0 1.1 239.0 2.1 241.0 2.4 242.0 1.2 243.0 2.6 244.0 1.6 245.0 3.3 246.0 1.5 247.0 2.0 248.0 1.2 249.0 1.2 251.0 2.0 253.0 2.2 254.0 1.0 255.0 2.7 256.0 1.1 257.0 1.7 258.0 2.8 259.0 5.2 260.0 18.4 261.0 12.7 262.0 26.2 263.0 18.7 264.0 5.1 265.0 2.7 267.0 1.5 269.0 1.2 271.0 1.3 273.0 1.4 274.0 1.7 275.0 1.9 276.0 2.4 277.0 4.2 278.0 3.1 279.0 7.4 280.0 13.5 281.0 4.2 283.0 1.1 285.0 1.3 287.0 1.3 288.0 1.5 289.0 1.1 291.0 1.3 293.0 1.3 299.0 1.1 301.0 1.3 303.0 1.0 304.0 1.1 305.0 1.5 307.0 1.0 311.0 1.3 315.0 1.2 316.0 1.5 317.0 2.1 318.0 2.2 319.0 2.7 320.0 1.4 321.0 2.9 323.0 1.3 331.0 1.2 333.0 3.1 334.0 2.1 335.0 4.8 336.0 6.4 337.0 16.0 338.0 4.4 339.0 5.8 340.0 1.6 341.0 1.1 349.0 1.0 351.0 3.3 352.0 1.2 353.0 2.0 355.0 1.2 359.0 1.1 367.0 1.4 369.0 1.2 371.0 1.4 379.0 1.4 381.0 1.2 382.0 1.3 383.0 1.0 384.0 1.0 391.0 4.9 392.0 1.7 393.0 1.1 394.0 1.4 395.0 1.0 396.0 2.5 397.0 2.0 405.0 1.1 447.0 1.7 448.0 1.0 449.0 1.0 461.0 1.2 462.0 1.4 463.0 1.5 464.0 1.1 487.0 1.0 597.0 1.9 598.0 4.1 599.0 5.9 600.0 2.6 601.0 1.3 615.0 1.2 616.0 1.0 878.0 1.9
400 MHz in CDCl3
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1H NMR 399.65 MHz C57 H98 O6 0.05 ml : 0.5 ml CDCl3 1,2,3-propanetriyl tris(cis,cis-9,12-octadecadienoate) 
Assign. Shift(ppm)
A 5.35 B 5.27 C *1 4.295 D *1 4.147 E 2.769 F 2.315 G 2.049 J 1.61 K 1.36 L 1.30 M 0.889
Hz ppm Int.2147.71 5.374 123 2146.48 5.371 166 2141.85 5.360 227 2140.63 5.357 210 2139.77 5.355 231 2136.11 5.345 150 2134.89 5.342 251 2133.91 5.340 179 2132.93 5.337 171 1726.56 4.321 61 1722.29 4.310 68 1714.60 4.291 86 1710.33 4.280 87 1665.77 4.169 99 1659.91 4.154 104 1653.93 4.139 82 1647.95 4.124 75 1113.77 2.787 116 1107.06 2.771 219 1100.83 2.755 136 933.96 2.337 122 931.76 2.332 182 929.32 2.326 99 926.51 2.319 210 924.32 2.313 300 918.95 2.300 136 916.63 2.294 191 829.22 2.075 143 822.39 2.058 341 815.55 2.041 349 808.84 2.024 146 643.80 1.611 174 522.58 1.308 1000 372.56 0.933 40 371.95 0.931 40 371.22 0.929 41 370.97 0.929 41 362.55 0.908 312 360.23 0.902 191 355.71 0.891 800 353.03 0.884 205 348.75 0.873 341 345.95 0.866 103 342.29 0.857 59 339.84 0.851 38 338.38 0.847 36
in CDCl3
liquid film
