Glycerol tristearate(555-43-1) 13C NMR
Product NameGlycerol tristearate
CAS555-43-1
Molecular FormulaC57H110O6
Molecular Weight891.48
InChIInChI=1S/C57H110O6/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/h54H,4-53H2,1-3H3
InChIKey DCXXMTOCNZCJGO-UHFFFAOYSA-N
SmilesC(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
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MassMS-NW-0609 1,2,3-propanetriyl tristearate C57H110O6 (Mass of molecular ion: 890)
Source Temperature: 250 °C Sample Temperature: 270 °C Direct, 75 eV
17.0 1.4 18.0 7.2 26.0 2.0 27.0 13.0 28.0 5.8 29.0 26.1 39.0 9.2 40.0 2.2 41.0 54.9 42.0 12.8 43.0 91.7 44.0 4.1 45.0 2.0 53.0 3.4 54.0 8.1 55.0 62.1 56.0 18.8 57.0 100.0 58.0 5.4 59.0 2.5 60.0 31.7 61.0 10.6 66.0 1.1 67.0 15.4 68.0 10.6 69.0 42.9 70.0 14.7 71.0 55.3 72.0 3.4 73.0 36.2 74.0 4.5 79.0 3.9 80.0 2.7 81.0 16.5 82.0 11.7 83.0 37.6 84.0 24.1 85.0 33.8 86.0 2.7 87.0 7.5 88.0 1.1 91.0 1.3 93.0 3.2 94.0 2.3 95.0 18.1 96.0 9.2 97.0 29.8 98.0 62.4 99.0 12.1 100.0 7.2 101.0 4.9 102.0 1.4 105.0 1.1 107.0 2.5 108.0 1.4 109.0 10.1 110.0 4.2 111.0 18.1 112.0 15.6 113.0 8.4 114.0 1.5 115.0 5.3 116.0 5.0 117.0 1.9 121.0 3.3 122.0 1.1 123.0 5.4 124.0 2.4 125.0 6.3 126.0 3.2 127.0 3.7 129.0 16.7 130.0 2.2 135.0 2.5 137.0 2.9 138.0 1.7 139.0 2.9 140.0 1.9 141.0 2.4 143.0 2.8 149.0 1.3 151.0 1.4 152.0 1.1 153.0 1.9 154.0 1.7 155.0 2.0 157.0 1.5 158.0 6.6 167.0 1.3 168.0 1.0 169.0 1.9 171.0 12.1 172.0 2.0 181.0 1.0 183.0 1.8 185.0 7.7 186.0 1.2 199.0 2.5 213.0 2.6 222.0 1.3 225.0 1.0 227.0 5.5 228.0 1.1 239.0 1.5 241.0 6.6 242.0 1.3 255.0 1.8 264.0 1.0 265.0 1.5 266.0 3.0 267.0 26.3 268.0 5.5 269.0 1.7 281.0 1.0 283.0 1.7 284.0 7.9 285.0 2.0 297.0 1.4 308.0 1.0 309.0 1.8 311.0 1.0 322.0 1.7 323.0 1.1 325.0 2.3 339.0 2.9 340.0 1.6 341.0 13.0 342.0 3.1 367.0 1.8 382.0 6.5 383.0 3.7 395.0 42.8 396.0 11.5 397.0 2.1 409.0 2.9 410.0 1.0 423.0 1.3 437.0 5.1 438.0 1.8 451.0 12.6 452.0 4.2 465.0 1.8 479.0 1.5 493.0 2.1 507.0 2.8 508.0 1.3 521.0 1.8 535.0 1.3 549.0 1.3 563.0 6.1 564.0 2.7 577.0 2.2 578.0 1.4 579.0 1.1 605.0 2.0 606.0 10.0 607.0 15.7 608.0 6.1 609.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C57 H110 O6 0.030 g : 0.5 ml CDCl3 1,2,3-propanetriyl tristearate 
Assign. Shift(ppm)
A 5.268 B *1 4.294 C *1 4.148 D 2.310 E 1.606 F 1.29 G 1.27 J 1.25 K 0.879 J(A,B)=4.3HZ J(A,C)=6.0HZ J(B,C)=-11.9HZ
Hz ppm Int.1713.38 4.288 23 1709.11 4.277 21 1665.89 4.169 21 1659.91 4.154 22 930.42 2.329 32 925.29 2.316 36 922.97 2.310 55 917.72 2.297 23 915.28 2.291 37 644.04 1.612 29 511.11 1.279 106 501.10 1.254 1000 358.40 0.897 50 351.68 0.880 162 344.60 0.863 62
in CDCl3
CCl4 solution
KBr disc
nujol mull
