DICYCLOHEXYL KETONE(119-60-8) IR1
Product NameDICYCLOHEXYL KETONE
CAS119-60-8
Molecular FormulaC13H22O
Molecular Weight194.31
InChIInChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKey TWXWPPKDQOWNSX-UHFFFAOYSA-N
SmilesC(C1CCCCC1)(C1CCCCC1)=O
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MassMS-IW-5535 dicyclohexyl ketone C13H22O (Mass of molecular ion: 194)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.1 29.0 2.6 39.0 3.3 41.0 12.6 43.0 1.2 53.0 1.9 54.0 2.5 55.0 28.6 56.0 1.3 67.0 5.9 77.0 1.1 79.0 2.9 81.0 2.7 82.0 3.5 83.0 100.0 84.0 7.2 91.0 1.3 94.0 3.2 95.0 3.2 109.0 1.0 110.0 6.3 111.0 33.3 112.0 3.0 113.0 1.3 139.0 1.3 176.0 1.1 194.0 8.9 195.0 1.5
400 MHz in CDCl3
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1H NMR 399.65 MHz C13 H22 O 0.05 ml : 0.5 ml CDCl3 dicyclohexyl ketone 
Assign. Shift(ppm)
A 2.489 B 1.77 C 1.67 D 1.32 E 1.26 F 1.20 ASSIGNED BY H-H COSY. J(A,D)=11.1HZ
Hz ppm Int.1004.76 2.515 167 1001.95 2.508 152 997.07 2.495 182 993.90 2.487 297 991.09 2.480 232 985.72 2.467 112 984.50 2.464 114 982.79 2.460 140 979.74 2.452 94 729.13 1.825 43 713.62 1.786 906 712.28 1.783 913 703.86 1.762 952 702.88 1.759 1000 702.03 1.757 971 688.84 1.724 68 688.35 1.723 67 687.13 1.720 71 681.64 1.706 41 680.54 1.703 39 674.32 1.688 225 672.49 1.683 296 670.41 1.678 242 667.72 1.671 182 663.09 1.660 211 661.25 1.655 230 658.45 1.648 181 551.39 1.380 68 547.00 1.369 150 535.03 1.339 386 524.54 1.313 730 513.67 1.286 781 510.99 1.279 419 503.54 1.260 372 501.22 1.255 475 495.12 1.239 233 491.94 1.231 398 484.13 1.212 226 476.81 1.194 93 473.75 1.186 128 472.05 1.182 134 468.99 1.174 100 463.26 1.160 51 462.16 1.157 51 460.57 1.153 52
in CDCl3
liquid film
