4-N-HEPTYLBENZONITRILE(60484-67-5) MS
Product Name4-N-HEPTYLBENZONITRILE
CAS60484-67-5
Molecular FormulaC14H19N
Molecular Weight201.31
InChIInChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
InChIKey XTIKBCXMOYZUMG-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(CCCCCCC)C=C1
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MassMS-IW-4052 p-heptylbenzonitrile C14H19N (Mass of molecular ion: 201)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 3.2 29.0 5.1 39.0 2.5 41.0 8.8 42.0 1.2 43.0 40.4 44.0 1.3 55.0 2.8 56.0 1.5 57.0 5.8 63.0 1.1 77.0 1.8 85.0 3.8 89.0 6.9 90.0 4.1 102.0 1.2 103.0 2.8 104.0 2.5 115.0 1.0 116.0 23.2 117.0 100.0 118.0 10.1 129.0 2.7 130.0 5.1 131.0 1.5 144.0 1.8 145.0 1.2 158.0 2.9 201.0 21.4 202.0 3.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C14 H19 N 0.05 ml : 0.5 ml CDCl3 p-heptylbenzonitrile 
Assign. Shift(ppm)
A 7.541 B 7.270 C 2.651 D 1.608 E 1.30 F 1.29 G 0.873
Hz ppm Int.3020.02 7.557 138 3018.31 7.553 648 3016.48 7.548 227 3011.84 7.537 269 3010.01 7.532 701 3008.42 7.528 140 2910.64 7.283 291 2909.30 7.280 635 2907.35 7.275 214 2901.25 7.260 496 2900.76 7.259 521 1067.38 2.671 312 1059.81 2.652 386 1051.88 2.633 330 658.45 1.648 44 657.35 1.645 40 650.88 1.629 136 643.43 1.610 187 637.70 1.596 126 635.86 1.592 142 630.00 1.577 49 628.54 1.573 53 530.64 1.328 227 526.86 1.319 339 526.25 1.317 338 522.83 1.309 576 518.68 1.298 467 516.48 1.293 488 510.86 1.279 324 505.86 1.266 397 501.95 1.256 297 493.41 1.235 92 487.43 1.220 44 356.32 0.892 347 349.49 0.875 1000 342.29 0.857 401
in CDCl3
liquid film
