2-(1-CYCLOHEXENYL)CYCLOHEXANONE(1502-22-3) MS
Product Name2-(1-CYCLOHEXENYL)CYCLOHEXANONE
CAS1502-22-3
Molecular FormulaC12H18O
Molecular Weight178.27
InChIInChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2
InChIKey GVNVAWHJIKLAGL-UHFFFAOYSA-N
SmilesC1(=O)CCCCC1C1CCCCC=1
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MassMS-NW-9677 2-(1-cyclohexenyl)cyclohexanone C12H18O (Mass of molecular ion: 178)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.6 29.0 2.1 39.0 4.8 40.0 1.0 41.0 10.1 42.0 1.2 43.0 1.6 51.0 1.8 52.0 1.3 53.0 4.4 54.0 2.9 55.0 8.2 65.0 3.7 66.0 2.4 67.0 24.1 68.0 6.2 69.0 5.4 70.0 1.6 77.0 8.6 78.0 3.5 79.0 28.5 80.0 13.6 81.0 29.7 82.0 6.9 83.0 4.4 84.0 1.8 91.0 17.0 92.0 14.8 93.0 16.2 94.0 7.5 95.0 7.3 96.0 2.5 97.0 4.2 98.0 12.4 99.0 2.8 104.0 1.4 105.0 5.8 106.0 3.7 107.0 13.1 108.0 5.0 109.0 4.6 110.0 1.6 117.0 3.0 119.0 7.2 120.0 2.0 121.0 12.3 122.0 4.1 123.0 1.2 131.0 3.4 132.0 1.3 133.0 1.3 134.0 8.3 135.0 28.3 136.0 5.7 137.0 1.3 145.0 1.6 148.0 2.7 149.0 100.0 150.0 14.4 151.0 1.2 160.0 1.6 163.0 1.5 174.0 1.3 176.0 2.0 177.0 3.6 178.0 59.5 179.0 8.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H18 O 0.05 ml : 0.5 ml CDCl3 2-(1-cyclohexenyl)cyclohexanone 
Assign. Shift(ppm)
A 5.427 B 2.891 C 2.40 D 2.31 E 2.03 F 1.97 G 1.91 J 1.83 K 1.70 L *1 1.65 M *1 1.60 ASSIGNED BY CH-COSY
Hz ppm Int.2173.22 5.438 311 2172.24 5.436 347 2171.14 5.433 423 2169.43 5.429 610 2168.46 5.426 613 2166.87 5.422 433 2165.77 5.420 361 2164.79 5.417 319 1163.70 2.912 287 1158.45 2.899 251 1152.34 2.884 318 1146.97 2.870 245 965.94 2.417 417 961.79 2.407 262 960.45 2.404 218 959.11 2.400 220 955.57 2.392 294 952.27 2.383 568 947.88 2.372 356 946.66 2.369 297 935.79 2.342 234 931.27 2.331 273 930.05 2.328 302 925.05 2.315 298 923.83 2.312 284 919.31 2.301 301 918.09 2.298 287 822.27 2.058 368 821.41 2.056 374 815.67 2.041 810 813.60 2.036 816 812.01 2.032 827 810.67 2.029 817 807.98 2.022 650 805.79 2.017 631 804.20 2.013 621 802.49 2.008 549 800.29 2.003 443 799.68 2.001 445 797.12 1.995 333 794.80 1.989 370 791.63 1.981 345 789.43 1.976 421 786.25 1.968 260 784.18 1.963 243 766.36 1.918 1000 765.38 1.916 947 764.77 1.914 957 761.96 1.907 840 760.50 1.903 771 758.30 1.898 767 754.52 1.888 475 753.05 1.885 451 750.49 1.878 359 749.15 1.875 292 744.87 1.864 459 743.41 1.861 356 741.46 1.856 339 733.40 1.836 343 731.93 1.832 341 730.10 1.827 291 728.64 1.824 235 690.92 1.729 278 689.33 1.725 271 687.62 1.721 245 686.04 1.717 334 682.98 1.709 378 682.25 1.708 359 681.15 1.705 427 679.57 1.701 428 677.00 1.694 472 674.80 1.689 563 673.46 1.686 556 672.61 1.683 535 670.90 1.679 489 668.46 1.673 318 666.50 1.668 390 665.65 1.666 428 664.18 1.662 386 659.67 1.651 685 655.40 1.640 725 654.17 1.637 828 652.59 1.633 791 650.63 1.628 701 649.66 1.626 954 648.19 1.622 772 646.36 1.618 606 644.65 1.614 612 643.19 1.610 580 639.77 1.601 677 636.96 1.594 393 634.89 1.589 772 630.74 1.579 485 629.15 1.575 639 626.10 1.567 560 624.39 1.563 424 619.75 1.551 465 613.16 1.535 278
in CDCl3
liquid film
