Cetylpyridinium chloride monohydrate(6004-24-6) MS
Product NameCetylpyridinium chloride monohydrate
CAS6004-24-6
Molecular FormulaC21H40ClNO
Molecular Weight358
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MassMS-NW-8281 1-hexadecylpyridinium chloride C21H38ClN H2O (Mass of molecular ion: 339)
Source Temperature: 190 °C Sample Temperature: 220 °C Direct, 75 eV
17.0 1.0 18.0 4.4 26.0 3.2 27.0 6.9 28.0 3.6 29.0 17.4 36.0 3.9 38.0 1.9 39.0 6.9 40.0 1.2 41.0 38.8 42.0 10.4 43.0 79.6 44.0 2.6 49.0 1.5 50.0 6.6 51.0 10.6 52.0 26.0 53.0 4.9 54.0 3.3 55.0 41.3 56.0 16.1 57.0 100.0 58.0 4.5 63.0 1.1 67.0 4.1 68.0 3.4 69.0 33.5 70.0 13.6 71.0 58.6 72.0 3.2 77.0 1.3 78.0 4.5 79.0 38.8 80.0 7.1 81.0 2.4 82.0 4.3 83.0 21.3 84.0 8.7 85.0 34.5 86.0 2.3 91.0 45.3 92.0 2.3 93.0 15.4 94.0 1.8 95.0 1.5 96.0 2.4 97.0 15.8 98.0 6.4 99.0 8.4 104.0 2.1 105.0 15.0 106.0 2.6 107.0 5.2 111.0 6.9 112.0 4.3 113.0 4.5 119.0 6.1 120.0 1.0 121.0 2.0 125.0 2.3 126.0 2.6 127.0 2.6 133.0 4.6 135.0 1.5 140.0 1.7 141.0 1.7 147.0 3.6 149.0 1.2 155.0 1.2 161.0 2.4 175.0 1.8 189.0 1.4 203.0 1.2 260.0 2.0 304.0 11.5 305.0 4.2
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C21 H38 Cl N 0.045 g : 0.5 ml CDCl3 1-hexadecylpyridinium chloride 
Assign. Shift(ppm)
A 9.55 B 8.54 C 8.21 D 4.98 E 2.04 F 1.42 to 1.30 G 1.25 J 0.88 H2O INCLUDED
Hz ppm Int.858.44 9.586 57 853.06 9.526 58 851.81 9.512 49 766.56 8.560 34 740.88 8.273 42 734.50 8.202 49 733.31 8.188 31 733.00 8.185 31 453.56 5.065 30 446.13 4.982 53 439.00 4.902 32 282.94 3.160 309 125.06 1.397 35 124.50 1.391 37 122.31 1.366 45 112.13 1.253 1000 83.44 0.932 37 82.13 0.918 32 81.69 0.913 30 78.44 0.876 113
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1H NMR 399.65 MHz C21 H38 Cl N 0.038 g : 0.5 ml CDCl3 1-hexadecylpyridinium chloride Assign. Shift(ppm)
A 9.546 B 8.546 C 8.202 D 4.981 E 3.2 F 2.038 G 1.33 J 1.25 K 1.22 L 0.875
Hz ppm Int.3819.12 9.557 159 3817.90 9.554 192 3812.41 9.540 194 3811.34 9.537 164 3425.29 8.571 32 3424.07 8.568 55 3422.70 8.565 34 3416.29 8.549 122 3409.73 8.532 43 3408.51 8.529 70 3407.14 8.526 41 3285.06 8.220 130 3278.35 8.204 167 3277.44 8.201 158 3270.72 8.184 114 1998.14 5.000 112 1990.81 4.982 193 1983.34 4.963 115 1290.89 3.231 585 821.69 2.057 60 814.36 2.038 89 807.19 2.020 68 549.93 1.377 43 541.99 1.357 73 537.57 1.346 94 529.63 1.326 139 525.67 1.316 115 522.16 1.307 103 518.19 1.297 127 510.71 1.278 144 500.49 1.253 1000 488.89 1.224 831 356.75 0.893 170 350.04 0.876 526 343.02 0.859 201
in CDCl3
KBr disc
nujol mull
