OCTANENITRILE(124-12-9) Raman
Product NameOCTANENITRILE
CAS124-12-9
Molecular FormulaC8H15N
Molecular Weight125.21
InChIInChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
InChIKey YSIMAPNUZAVQER-UHFFFAOYSA-N
SmilesC(#N)CCCCCCC
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MassMS-IW-4030 octanenitrile C8H15N (Mass of molecular ion: 125)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.1 27.0 18.1 28.0 6.4 29.0 25.9 30.0 2.5 39.0 16.2 40.0 3.2 41.0 77.2 42.0 16.4 43.0 50.3 44.0 2.9 51.0 1.3 52.0 1.6 53.0 5.1 54.0 60.5 55.0 55.8 56.0 12.2 57.0 19.1 58.0 1.2 66.0 1.3 67.0 5.5 68.0 12.3 69.0 48.3 70.0 7.2 71.0 4.0 79.0 4.1 80.0 1.6 81.0 3.1 82.0 100.0 83.0 54.1 84.0 4.6 85.0 2.1 93.0 2.6 94.0 1.1 96.0 61.6 97.0 28.6 98.0 2.4 110.0 17.3 111.0 1.4 124.0 5.1 126.0 2.2 142.0 3.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H15 N 0.05 ml : 0.5 ml CDCl3 octanenitrile 
Assign. Shift(ppm)
A 2.339 B 1.652 C 1.45 D 1.34 to 1.27 E 0.891
Hz ppm Int.942.02 2.358 545 939.33 2.351 64 934.94 2.340 1000 931.27 2.331 54 927.73 2.322 560 675.29 1.690 126 668.21 1.672 304 666.14 1.667 93 660.64 1.654 357 653.08 1.635 327 645.87 1.617 154 592.04 1.482 72 585.21 1.465 163 583.50 1.461 155 578.13 1.447 216 575.32 1.440 170 572.39 1.433 144 569.82 1.426 182 562.62 1.408 101 547.36 1.370 52 544.19 1.362 105 542.11 1.357 95 537.72 1.346 216 536.62 1.343 219 535.16 1.340 213 532.10 1.332 281 528.56 1.323 406 523.68 1.311 515 520.26 1.302 716 513.79 1.286 326 507.45 1.270 131 504.39 1.263 71 502.56 1.258 61 499.15 1.249 48 363.16 0.909 384 356.45 0.892 947 349.37 0.875 395
in CDCl3
liquid film
