BEHENIC ANHYDRIDE(55726-23-3) IR2
Product NameBEHENIC ANHYDRIDE
CAS55726-23-3
Molecular FormulaC44H86O3
Molecular Weight663.15
InChIInChI=1S/C44H86O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKey IJVLPVWXJLKHID-UHFFFAOYSA-N
SmilesO(C(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
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MassMS-IW-4197 docosanoic anhydride C44H86O3 (Mass of molecular ion: 662)
Source Temperature: 200 °C Sample Temperature: 200 °C Direct, 75 eV
17.0 2.6 18.0 15.4 27.0 1.8 28.0 2.0 29.0 4.9 39.0 1.4 41.0 13.4 42.0 3.0 43.0 26.9 44.0 1.2 54.0 2.5 55.0 25.4 56.0 7.7 57.0 29.9 58.0 1.7 60.0 10.8 61.0 5.7 67.0 5.4 68.0 5.4 69.0 16.0 70.0 8.4 71.0 17.7 72.0 1.3 73.0 15.1 74.0 1.9 79.0 1.6 80.0 1.5 81.0 5.8 82.0 6.8 83.0 21.4 84.0 20.8 85.0 11.9 86.0 1.0 87.0 6.0 93.0 1.5 94.0 1.7 95.0 4.3 96.0 6.0 97.0 19.8 98.0 100.0 99.0 10.2 100.0 1.0 101.0 2.0 102.0 1.0 107.0 1.0 109.0 2.2 110.0 2.5 111.0 15.4 112.0 23.2 113.0 4.2 115.0 3.4 116.0 2.8 121.0 1.7 123.0 1.5 124.0 1.7 125.0 5.5 126.0 2.4 127.0 1.9 129.0 11.2 130.0 1.8 135.0 1.3 138.0 1.2 139.0 2.3 140.0 1.1 141.0 1.3 143.0 2.6 153.0 1.3 157.0 1.6 171.0 3.0 172.0 1.3 185.0 5.7 186.0 1.2 199.0 2.3 213.0 1.6 227.0 2.2 241.0 4.6 246.0 1.7 255.0 2.0 283.0 1.5 297.0 4.6 298.0 1.0 323.0 1.1 340.0 12.7 341.0 3.1
400 MHz at 30C
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1H NMR 399.65 MHz C44 H86 O3 0.027 g : 0.5 ml CDCl3 at 30C docosanoic anhydride 
Assign. Shift(ppm)
A 2.436 B 1.655 C 1.30 D 1.26 E 0.879
Hz ppm Int.981.32 2.456 40 974.00 2.438 72 966.43 2.419 44 661.87 1.657 26 654.42 1.638 21 536.38 1.343 20 535.89 1.341 20 535.52 1.340 20 526.98 1.319 33 520.39 1.303 47 520.02 1.302 46 502.56 1.258 1000 358.64 0.898 37 351.81 0.881 111 344.85 0.863 43
in CDCl3
KBr disc
nujol mull
