2-(BETA-CYANOETHYL)CYCLOHEXANONE(4594-78-9) MS
Product Name2-(BETA-CYANOETHYL)CYCLOHEXANONE
CAS4594-78-9
Molecular FormulaC9H13NO
Molecular Weight151.21
InChIInChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
InChIKey SPTVCXKSSRBTMN-UHFFFAOYSA-N
SmilesC1(CCC#N)CCCCC1=O
-
MassMS-NW-7605 3-(2-oxocyclohexyl)propionitrile C9H13NO (Mass of molecular ion: 151)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 1.7 18.0 2.9 26.0 5.7 27.0 23.5 28.0 6.3 29.0 9.9 37.0 1.1 38.0 3.0 39.0 27.7 40.0 8.6 41.0 60.6 42.0 19.0 43.0 4.5 50.0 2.4 51.0 5.5 52.0 6.0 53.0 16.1 54.0 12.9 55.0 100.0 56.0 6.9 57.0 1.8 63.0 1.3 64.0 1.1 65.0 3.2 66.0 2.8 67.0 36.1 68.0 8.3 69.0 9.5 70.0 13.6 71.0 1.1 77.0 2.8 78.0 1.4 79.0 5.0 80.0 13.5 81.0 8.4 82.0 14.6 83.0 18.6 84.0 34.8 85.0 2.6 91.0 2.6 92.0 1.5 93.0 3.4 94.0 12.9 95.0 11.7 96.0 4.5 97.0 6.0 98.0 78.1 99.0 5.4 106.0 2.5 107.0 11.6 108.0 17.7 109.0 2.9 110.0 3.2 111.0 7.8 122.0 13.3 123.0 4.1 150.0 1.3 151.0 8.3 152.0 1.1
400 MHz in CDCl3
-
1H NMR 399.65 MHz C9 H13 N O 0.05 ml : 0.5 ml CDCl3 3-(2-oxocyclohexyl)propionitrile 
Assign. Shift(ppm)
A 2.49 B *1 2.469 C *1 2.37 D 2.14 E 2.08 F 1.902 G 1.743 J 1.663 K 1.531 L 1.407 ASSIGNED BY H-H COSY.
Hz ppm Int.994.26 2.488 746 987.43 2.471 948 986.57 2.469 1000 979.74 2.452 799 956.79 2.395 246 955.69 2.392 290 954.71 2.389 322 952.76 2.384 310 950.44 2.379 361 949.46 2.376 355 947.75 2.372 228 944.09 2.363 172 943.12 2.360 193 938.35 2.348 175 937.50 2.346 175 868.77 2.174 124 866.09 2.168 150 862.92 2.160 157 859.62 2.151 168 856.45 2.144 232 853.39 2.136 266 849.12 2.125 292 847.29 2.121 223 843.99 2.112 182 842.16 2.108 296 840.94 2.105 252 838.01 2.097 151 835.21 2.090 274 834.11 2.088 262 828.25 2.073 230 827.15 2.070 220 821.41 2.056 124 820.19 2.053 203 767.94 1.922 124 758.30 1.898 132 755.74 1.892 175 754.52 1.888 187 753.17 1.885 131 704.22 1.763 118 700.56 1.753 196 687.99 1.722 198 684.69 1.714 124 677.73 1.696 144 676.15 1.692 149 675.29 1.690 154 667.85 1.672 133 664.55 1.663 121 663.21 1.660 119 620.85 1.554 201 615.97 1.542 201 614.75 1.539 145 613.28 1.535 132 608.40 1.523 131 607.06 1.519 198 602.17 1.507 173 569.21 1.425 178 565.55 1.416 203 556.52 1.393 153 552.73 1.384 170
in CDCl3
liquid film
