TRIARACHIDIN(620-64-4) IR1
Product NameTRIARACHIDIN
CAS620-64-4
Molecular FormulaC63H122O6
Molecular Weight975.64
InChIInChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3
InChIKey KCVWRCXEUJUXIG-UHFFFAOYSA-N
SmilesC(OC(=O)CCCCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
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MassMS-IW-5078 1,2,3-propanetriyl triicosanoate C63H122O6 (Mass of molecular ion: 974)
Source Temperature: 190 °C Sample Temperature: 250 °C Direct, 75 eV
17.0 1.6 18.0 9.8 26.0 6.1 27.0 12.4 28.0 25.6 29.0 17.3 38.0 1.5 39.0 12.2 40.0 3.9 41.0 52.0 42.0 15.7 43.0 73.9 44.0 4.6 45.0 1.7 51.0 1.3 52.0 1.1 53.0 4.6 54.0 10.8 55.0 83.3 56.0 27.5 57.0 88.8 58.0 6.4 59.0 2.3 60.0 26.7 61.0 10.9 65.0 1.8 66.0 2.4 67.0 21.7 68.0 14.9 69.0 53.1 70.0 23.4 71.0 60.5 72.0 4.1 73.0 36.8 74.0 3.9 77.0 2.2 78.0 2.0 79.0 7.1 80.0 5.8 81.0 24.0 82.0 18.7 83.0 54.4 84.0 34.7 85.0 40.8 86.0 3.4 87.0 9.4 88.0 1.4 91.0 3.9 92.0 2.1 93.0 5.0 94.0 4.2 95.0 21.9 96.0 15.1 97.0 47.2 98.0 100.0 99.0 18.1 100.0 7.0 101.0 6.2 102.0 2.1 105.0 1.6 107.0 3.7 108.0 2.1 109.0 13.0 110.0 6.4 111.0 29.2 112.0 26.1 113.0 13.3 114.0 1.8 115.0 7.5 116.0 6.2 117.0 2.5 119.0 1.0 121.0 4.8 122.0 1.5 123.0 7.4 124.0 3.9 125.0 11.5 126.0 4.9 127.0 5.4 128.0 1.2 129.0 22.7 130.0 3.0 135.0 3.8 136.0 1.2 137.0 4.3 138.0 2.7 139.0 5.2 140.0 2.7 141.0 3.3 143.0 3.6 144.0 1.1 149.0 2.0 151.0 1.8 152.0 1.8 153.0 2.9 154.0 2.5 155.0 3.0 157.0 3.8 158.0 5.5 159.0 1.1 163.0 1.1 165.0 1.0 166.0 1.3 167.0 1.8 168.0 1.5 169.0 2.9 171.0 11.8 172.0 2.2 181.0 1.4 182.0 1.1 183.0 2.3 185.0 7.9 186.0 1.3 194.0 1.0 195.0 1.0 196.0 1.0 197.0 1.4 199.0 2.5 211.0 1.1 213.0 6.2 214.0 1.3 224.0 1.1 227.0 6.7 228.0 1.1 241.0 2.7 250.0 1.3 255.0 2.1 269.0 7.2 270.0 1.5 283.0 2.1 293.0 1.2 294.0 2.8 295.0 20.5 296.0 4.7 297.0 1.0 311.0 1.0 312.0 14.1 313.0 3.4 353.0 2.4 367.0 1.6 368.0 1.1 369.0 9.4 370.0 2.5 410.0 3.3 411.0 2.2 423.0 14.0 424.0 4.2 437.0 1.0 465.0 1.4 479.0 2.5 480.0 1.5 619.0 1.1 663.0 4.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C63 H122 O6 0.032 g : 0.5 ml CDCl3 1,2,3-propanetriyl triicosanoate 
Assign. Shift(ppm)
A 5.270 B *1 4.294 C *1 4.148 D 2.311 E 1.609 F 1.28 G 1.26 J 0.879
Hz ppm Int.930.42 2.329 31 925.17 2.315 34 922.97 2.310 51 917.72 2.297 22 915.28 2.291 33 642.21 1.607 25 526.61 1.318 34 514.16 1.287 107 501.22 1.255 1000 489.87 1.226 40 488.89 1.224 40 358.28 0.897 50 351.56 0.880 140 344.60 0.863 58
in CDCl3
KBr disc
nujol mull
