TRIELAIDIN(537-39-3) IR1
Product NameTRIELAIDIN
CAS537-39-3
Molecular FormulaC57H104O6
Molecular Weight885.43
InChIInChI=1S/C57H104O6/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/h25-30,54H,4-24,31-53H2,1-3H3/b28-25+,29-26+,30-27+
InChIKey PHYFQTYBJUILEZ-WUOFIQDXSA-N
SmilesC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
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MassMS-IW-5067 1,2,3-propanetriyl tris(trans-9-octadecenoate) C57H104O6 (Mass of molecular ion: 884)
Source Temperature: 190 °C Sample Temperature: 230 °C Direct, 75 eV
17.0 4.9 18.0 25.8 26.0 2.8 27.0 11.2 28.0 10.0 29.0 14.0 38.0 1.2 39.0 13.8 40.0 3.4 41.0 51.5 42.0 11.0 43.0 40.7 44.0 6.0 45.0 1.9 50.0 1.1 51.0 1.8 52.0 1.1 53.0 7.6 54.0 24.3 55.0 100.0 56.0 25.7 57.0 39.8 58.0 2.4 59.0 1.1 60.0 3.3 65.0 2.8 66.0 3.7 67.0 56.0 68.0 26.2 69.0 77.4 70.0 23.5 71.0 17.9 72.0 1.1 73.0 6.5 77.0 4.1 78.0 3.4 79.0 16.2 80.0 11.0 81.0 56.4 82.0 34.2 83.0 70.3 84.0 26.8 85.0 11.5 87.0 2.8 91.0 9.1 92.0 3.8 93.0 12.0 94.0 9.7 95.0 44.8 96.0 29.8 97.0 51.7 98.0 61.9 99.0 8.6 100.0 3.3 101.0 4.5 104.0 1.2 105.0 5.1 106.0 2.1 107.0 8.9 108.0 7.2 109.0 24.3 110.0 16.9 111.0 27.7 112.0 15.0 113.0 5.0 114.0 4.9 115.0 4.2 116.0 3.1 117.0 3.8 118.0 1.1 119.0 5.9 120.0 2.5 121.0 12.8 122.0 5.0 123.0 15.7 124.0 10.2 125.0 10.8 126.0 5.4 127.0 4.4 128.0 2.2 129.0 8.5 130.0 1.6 131.0 2.2 132.0 1.1 133.0 6.1 134.0 4.5 135.0 10.9 136.0 3.4 137.0 11.5 138.0 7.6 139.0 5.6 140.0 2.1 141.0 2.8 142.0 1.0 143.0 2.1 145.0 1.4 147.0 4.8 148.0 3.3 149.0 5.8 150.0 2.4 151.0 10.7 152.0 7.0 153.0 4.0 154.0 1.7 155.0 2.9 157.0 1.2 158.0 3.3 159.0 1.1 161.0 2.7 162.0 1.1 163.0 3.0 164.0 2.1 165.0 6.6 166.0 4.5 167.0 2.8 168.0 1.1 169.0 2.5 171.0 5.6 172.0 1.5 175.0 1.6 177.0 1.8 178.0 1.4 179.0 3.4 180.0 2.9 181.0 1.9 183.0 1.7 185.0 3.0 189.0 1.3 191.0 1.3 193.0 2.1 194.0 1.5 195.0 1.1 199.0 1.0 207.0 2.8 208.0 1.4 209.0 1.0 213.0 1.1 220.0 4.4 221.0 3.5 222.0 2.5 227.0 2.4 235.0 1.4 236.0 1.6 240.0 1.0 241.0 1.2 245.0 1.2 246.0 4.4 247.0 3.4 262.0 3.6 263.0 3.0 264.0 17.0 265.0 13.3 266.0 2.6 282.0 1.4 323.0 1.2 337.0 1.6 338.0 4.0 339.0 9.4 340.0 2.1 393.0 8.4 394.0 2.3 449.0 4.1 450.0 1.3 603.0 7.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C57 H104 O6 0.031 g : 0.5 ml CDCl3 1,2,3-propanetriyl tris(trans-9-octadecenoate) 
Assign. Shift(ppm)
A 5.38 B 5.266 C *1 4.292 D *1 4.146 E 2.309 F 1.960 G 1.609 J 1.33 K 1.29 L 1.26 M 0.878
Hz ppm Int.2154.79 5.392 109 2152.22 5.386 123 2149.90 5.380 265 2147.58 5.374 124 2145.02 5.368 110 2104.74 5.267 34 1724.37 4.315 58 1720.09 4.304 60 1712.52 4.286 86 1708.25 4.275 79 1665.16 4.167 79 1659.18 4.152 81 1653.20 4.137 61 1647.22 4.122 57 932.25 2.333 70 929.93 2.327 120 924.80 2.315 129 922.61 2.309 204 917.24 2.296 84 914.79 2.289 141 792.72 1.984 86 786.38 1.968 212 781.25 1.955 198 774.54 1.939 109 648.68 1.624 71 644.17 1.612 87 641.60 1.606 94 637.94 1.597 65 637.57 1.596 65 634.52 1.588 62 536.25 1.342 122 515.75 1.291 591 504.76 1.264 1000 358.15 0.897 185 351.44 0.880 605 344.48 0.862 230
in CDCl3
KBr disc
nujol mull
