BORIC ACID TRI-N-HEXADECYL ESTER(2665-11-4) IR2
Product NameBORIC ACID TRI-N-HEXADECYL ESTER
CAS2665-11-4
Molecular FormulaC48H99BO3
Molecular Weight735.11
InChIInChI=1S/C48H99BO3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-50-49(51-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)52-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-48H2,1-3H3
InChIKey WZGVRXXJKGXOBR-UHFFFAOYSA-N
SmilesB(OCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCC
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MassMS-NW-9237 trihexadecyl borate C48H99BO3 (Mass of molecular ion: 734)
Source Temperature: 250 °C Sample Temperature: 230 °C Direct, 75 eV
17.0 11.1 18.0 58.7 27.0 6.0 28.0 8.5 29.0 16.8 31.0 3.9 32.0 1.6 39.0 4.8 40.0 1.1 41.0 39.1 42.0 11.0 43.0 66.8 44.0 3.4 45.0 1.4 53.0 2.0 54.0 6.5 55.0 61.3 56.0 34.6 57.0 100.0 58.0 4.6 66.0 1.9 67.0 13.3 68.0 20.9 69.0 59.5 70.0 32.4 71.0 60.4 72.0 3.5 79.0 1.3 81.0 10.3 82.0 28.6 83.0 61.4 84.0 20.2 85.0 38.3 86.0 2.7 95.0 5.8 96.0 13.9 97.0 50.7 98.0 12.2 99.0 17.7 100.0 1.5 109.0 2.6 110.0 5.8 111.0 26.4 112.0 7.9 113.0 12.9 114.0 1.1 123.0 1.6 124.0 3.8 125.0 13.5 126.0 4.8 127.0 10.7 128.0 1.1 138.0 2.3 139.0 6.1 140.0 3.2 141.0 9.6 142.0 1.1 152.0 1.3 153.0 3.4 154.0 2.1 155.0 7.2 166.0 1.0 167.0 2.1 168.0 1.6 169.0 4.3 181.0 1.0 183.0 1.6 196.0 3.0 222.0 1.7 223.0 1.1 224.0 6.7 225.0 33.1 226.0 5.8 287.0 2.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C48 H99 B O3 0.033 g : 0.5 ml CDCl3 trihexadecyl borate 
Assign. Shift(ppm)
A 3.638 B 1.56 C 1.32 D 1.26 E 0.880
Hz ppm Int.1460.57 3.655 38 1453.98 3.639 72 1447.27 3.622 37 632.81 1.584 24 625.85 1.566 35 618.41 1.548 32 534.30 1.337 34 533.45 1.335 34 525.76 1.316 67 525.27 1.315 68 519.65 1.301 85 519.29 1.300 86 502.32 1.257 1000 358.64 0.898 65 351.93 0.881 182 344.85 0.863 73
in CDCl3
KBr disc
nujol mull
