1-CYANO-4-(4-PROPYLCYCLOHEXYL)BENZENE(62788-03-8) MS
Product Name1-CYANO-4-(4-PROPYLCYCLOHEXYL)BENZENE
CAS62788-03-8
Molecular FormulaC16H21N
Molecular Weight227.34
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MassMS-NW-4500 p-(4-propylcyclohexyl)benzonitrile C16H21N (Mass of molecular ion: 227)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 13.5 29.0 14.7 39.0 16.4 40.0 2.4 41.0 42.2 42.0 5.6 43.0 32.9 44.0 1.2 50.0 1.9 51.0 4.6 52.0 2.0 53.0 6.3 54.0 8.3 55.0 54.8 56.0 15.3 57.0 6.4 63.0 3.6 64.0 1.4 65.0 2.7 66.0 1.8 67.0 18.7 68.0 6.5 69.0 28.6 70.0 28.4 71.0 1.8 75.0 2.4 76.0 2.9 77.0 6.0 78.0 2.6 79.0 3.5 80.0 3.3 81.0 36.8 82.0 48.6 83.0 12.1 84.0 5.0 85.0 7.7 88.0 1.0 89.0 8.8 90.0 2.8 91.0 2.0 95.0 9.5 96.0 8.4 97.0 3.2 98.0 30.3 99.0 2.4 101.0 2.9 102.0 6.7 103.0 8.4 104.0 10.7 105.0 1.2 107.0 1.8 109.0 9.2 110.0 2.3 111.0 4.7 113.0 1.0 114.0 1.7 115.0 12.6 116.0 87.0 117.0 23.1 118.0 2.8 121.0 2.4 122.0 35.5 123.0 7.1 124.0 10.5 125.0 1.0 127.0 3.6 128.0 9.6 129.0 100.0 130.0 59.3 131.0 11.9 132.0 1.1 140.0 7.9 141.0 3.6 142.0 46.7 143.0 46.6 144.0 14.0 145.0 10.7 146.0 1.3 153.0 2.0 154.0 3.5 155.0 2.6 156.0 7.5 157.0 5.7 158.0 2.2 166.0 1.0 167.0 4.7 168.0 3.0 170.0 3.7 171.0 1.7 172.0 1.2 182.0 1.5 183.0 2.8 184.0 23.0 185.0 7.3 186.0 1.5 198.0 4.9 199.0 3.5 212.0 1.3 226.0 3.0 227.0 93.3 228.0 16.8 229.0 1.6
400 MHz in CDCl3
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1H NMR 399.65 MHz C16 H21 N 0.031 g : 0.5 ml CDCl3 p-(4-propylcyclohexyl)benzonitrile 
Assign. Shift(ppm)
A 7.565 B 7.299 C 2.518 D 1.88 E 1.43 F 1.34 G 1.29 J 1.220 K 1.053 L 0.902
Hz ppm Int.3029.54 7.581 75 3027.83 7.577 427 3026.00 7.572 153 3021.24 7.560 170 3019.41 7.556 509 3017.58 7.551 91 2922.97 7.314 78 2922.49 7.313 85 2920.78 7.309 470 2919.31 7.305 141 2918.82 7.304 129 2916.50 7.298 36 2914.67 7.294 129 2914.18 7.292 136 2912.72 7.289 410 2912.23 7.287 314 2911.01 7.284 72 2910.52 7.283 67 1019.41 2.551 39 1019.17 2.551 39 1009.89 2.527 45 1006.96 2.520 81 1003.78 2.512 49 994.63 2.489 43 760.01 1.902 133 756.71 1.894 234 755.62 1.891 213 745.61 1.866 233 744.26 1.863 232 740.97 1.855 133 592.53 1.483 33 590.21 1.477 52 580.32 1.453 97 577.64 1.446 111 567.99 1.422 124 564.94 1.414 102 557.74 1.396 36 555.30 1.390 59 552.25 1.382 56 550.29 1.377 82 549.07 1.374 76 546.26 1.367 40 543.09 1.359 132 541.75 1.356 149 539.06 1.349 76 535.89 1.341 132 534.55 1.338 196 531.62 1.331 86 527.47 1.320 152 524.54 1.313 65 520.63 1.303 76 519.65 1.301 66 517.09 1.294 42 516.72 1.293 42 515.01 1.289 55 512.08 1.282 40 510.25 1.277 34 509.28 1.275 37 506.96 1.269 35 503.78 1.261 39 500.98 1.254 31 497.07 1.244 151 495.85 1.241 143 494.26 1.237 37 493.77 1.236 38 491.82 1.231 132 489.99 1.227 140 488.65 1.223 137 487.30 1.220 130 485.23 1.215 88 482.67 1.208 80 480.96 1.204 164 475.59 1.191 49 473.75 1.186 50 439.82 1.101 53 436.89 1.094 62 427.25 1.070 110 425.17 1.064 103 424.07 1.062 115 414.18 1.037 98 410.40 1.027 49 402.59 1.008 40 371.34 0.930 41 367.55 0.920 543 365.36 0.915 51 360.35 0.902 1000 353.03 0.884 421
in CDCl3
KBr disc
