Cetyltributylphosphonium bromide(14937-45-2) MS
Product NameCetyltributylphosphonium bromide
CAS14937-45-2
Molecular FormulaC28H60BrP
Molecular Weight507.67
InChIInChI=1S/C28H60P.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKey RYVBINGWVJJDPU-UHFFFAOYSA-M
Smiles[P+](CCCC)(CCCC)(CCCC)CCCCCCCCCCCCCCCC.[Br-]
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MassMS-NW-7198 tributylhexadecylphosphonium bromide C28H60BrP (Mass of molecular ion: 506)
Source Temperature: 200 °C Sample Temperature: 230 °C Direct, 75 eV
18.0 1.7 27.0 2.3 28.0 1.7 29.0 5.4 39.0 1.8 41.0 9.7 42.0 1.8 43.0 10.1 48.0 1.1 55.0 8.0 56.0 2.8 57.0 5.9 59.0 1.1 61.0 4.7 62.0 11.3 67.0 1.1 69.0 3.1 70.0 1.5 71.0 1.7 73.0 1.2 74.0 1.2 75.0 1.6 76.0 17.5 80.0 2.1 82.0 2.1 83.0 1.9 87.0 1.0 88.0 1.8 89.0 2.6 90.0 4.1 97.0 1.4 102.0 1.9 103.0 2.0 104.0 10.2 105.0 1.4 116.0 1.6 117.0 1.9 118.0 9.7 131.0 3.5 132.0 2.5 145.0 2.0 146.0 11.3 147.0 2.4 159.0 1.4 160.0 6.1 173.0 6.2 174.0 2.3 187.0 1.9 188.0 1.0 201.0 4.0 202.0 5.1 203.0 1.0 215.0 3.0 216.0 1.0 229.0 5.7 230.0 1.3 243.0 2.2 257.0 2.7 271.0 2.6 272.0 1.1 285.0 2.7 286.0 1.0 299.0 2.9 313.0 3.4 314.0 2.8 327.0 2.8 328.0 1.4 341.0 4.4 342.0 1.3 355.0 1.7 369.0 4.5 370.0 4.0 371.0 1.4 383.0 1.1 397.0 3.4 398.0 1.1 425.0 6.6 426.0 2.9 427.0 100.0 428.0 30.7 429.0 4.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C28 H60 Br P 0.045 g : 0.5 ml CDCl3 tributylhexadecylphosphonium bromide 
Assign. Shift(ppm)
A 2.47 B 1.65 to 1.38 C 1.26 D 0.97 E 0.93
Hz ppm Int.231.38 2.584 42 229.31 2.561 32 229.00 2.557 33 227.25 2.538 36 226.25 2.527 37 224.50 2.507 40 224.13 2.503 40 223.25 2.493 41 222.81 2.488 42 222.25 2.482 42 221.94 2.479 42 220.38 2.461 47 219.94 2.456 46 218.38 2.439 44 216.63 2.419 38 216.06 2.413 38 215.56 2.407 39 215.00 2.401 38 213.31 2.382 34 212.63 2.375 33 212.50 2.373 33 212.00 2.368 33 211.69 2.364 33 211.38 2.361 32 210.38 2.350 30 209.69 2.342 30 209.25 2.337 30 207.50 2.317 33 206.94 2.311 32 150.19 1.677 32 149.81 1.673 32 142.50 1.592 105 138.94 1.552 113 138.50 1.547 113 137.13 1.532 105 134.88 1.507 130 132.19 1.476 94 129.44 1.446 70 129.13 1.442 68 127.63 1.426 72 124.13 1.386 48 123.44 1.379 47 123.13 1.375 46 112.69 1.259 1000 94.00 1.050 80 93.81 1.048 80 92.06 1.028 63 91.88 1.026 63 87.81 0.981 189 84.81 0.947 82 84.50 0.944 82 82.44 0.921 76 82.00 0.916 77 81.63 0.912 77 78.81 0.880 93
in CDCl3
KBr disc
nujol mull
