Tetraheptylammonium bromide(4368-51-8) MS
Product NameTetraheptylammonium bromide
CAS4368-51-8
Molecular FormulaC28H60BrN
Molecular Weight490.69
InChIInChI=1S/C28H60N.BrH/c1-5-9-13-17-21-25-29(26-22-18-14-10-6-2,27-23-19-15-11-7-3)28-24-20-16-12-8-4;/h5-28H2,1-4H3;1H/q+1;/p-1
InChIKey YQIVQBMEBZGFBY-UHFFFAOYSA-M
Smiles[N+](CCCCCCC)(CCCCCCC)(CCCCCCC)CCCCCCC.[Br-]
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MassMS-NW-7187 tetraheptylammonium bromide C28H60BrN (Mass of molecular ion: 489)
Source Temperature: 190 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 3.3 27.0 3.7 28.0 1.0 29.0 7.3 30.0 2.2 39.0 2.4 41.0 13.6 42.0 4.8 43.0 15.5 44.0 5.1 55.0 10.3 56.0 4.0 57.0 23.7 58.0 4.9 69.0 3.7 70.0 2.5 84.0 2.2 98.0 4.2 112.0 3.0 126.0 1.0 128.0 2.0 135.0 6.0 137.0 6.0 140.0 3.3 142.0 11.3 143.0 1.2 212.0 1.1 224.0 2.9 226.0 100.0 227.0 17.2 228.0 1.4 252.0 2.0 310.0 1.8 311.0 2.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C28 H60 Br N 0.046 g : 0.5 ml CDCl3 tetraheptylammonium bromide 
Assign. Shift(ppm)
A 3.37 B 1.69 C 1.34 D 0.89
Hz ppm Int.311.56 3.479 128 311.06 3.474 127 310.69 3.470 127 310.00 3.462 126 309.00 3.451 129 308.63 3.447 134 308.25 3.442 137 305.63 3.413 167 305.25 3.409 168 304.56 3.401 165 304.19 3.397 166 303.56 3.390 162 303.19 3.386 154 302.81 3.382 155 301.31 3.365 146 300.69 3.358 149 300.38 3.354 149 299.50 3.345 150 299.19 3.341 149 298.44 3.333 145 297.81 3.326 146 295.50 3.300 172 155.38 1.735 134 154.94 1.731 133 154.25 1.723 136 153.69 1.717 138 152.50 1.703 144 151.94 1.697 146 150.75 1.684 145 150.31 1.679 146 150.00 1.675 146 149.69 1.672 146 149.13 1.666 145 148.63 1.660 145 148.31 1.656 146 147.75 1.650 144 147.25 1.645 143 146.94 1.641 142 146.56 1.637 142 145.81 1.629 143 145.38 1.624 144 144.69 1.616 142 144.13 1.610 142 143.31 1.601 145 142.75 1.594 144 142.38 1.590 144 141.81 1.584 143 141.25 1.578 141 140.94 1.574 140 140.25 1.566 136 139.75 1.561 136 139.38 1.557 136 138.88 1.551 137 138.63 1.548 137 138.31 1.545 140 137.81 1.539 142 137.00 1.530 145 136.69 1.527 146 136.25 1.522 152 134.94 1.507 165 134.00 1.497 178 132.38 1.479 213 130.94 1.463 241 119.13 1.331 1000 84.69 0.946 282 83.50 0.933 272 82.50 0.922 283 79.38 0.887 769 74.75 0.835 175 73.31 0.819 190 70.06 0.783 84
in CDCl3
KBr disc
nujol mull
