Benzoylcyclohexane(712-50-5) IR2
Product NameBenzoylcyclohexane
CAS712-50-5
Molecular FormulaC13H16O
Molecular Weight188.27
InChIInChI=1S/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey BMFYCFSWWDXEPB-UHFFFAOYSA-N
SmilesC(C1CCCCC1)(C1=CC=CC=C1)=O
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MassMS-NW-8722 cyclohexyl phenyl ketone C13H16O (Mass of molecular ion: 188)
Source Temperature: 270 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.7 29.0 1.3 39.0 2.3 41.0 6.0 50.0 1.1 51.0 5.1 53.0 1.0 54.0 1.3 55.0 8.9 67.0 2.3 77.0 24.7 78.0 2.3 79.0 1.1 83.0 1.9 105.0 100.0 106.0 7.8 107.0 2.9 120.0 5.3 133.0 10.2 134.0 1.0 147.0 1.3 187.0 1.6 188.0 15.5 189.0 2.3
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C13 H16 O 0.067 g : 0.5 ml CDCl3 cyclohexyl phenyl ketone 
Assign. Shift(ppm)
A 7.942 B 7.527 C 7.449 D 3.260 E 1.88 F 1.84 G 1.732 J 1.50 K 1.39 L 1.271
Hz ppm Int.3180.66 7.959 167 3178.71 7.954 662 3177.61 7.951 790 3172.49 7.939 301 3170.53 7.934 934 3169.07 7.930 764 3018.43 7.553 115 3017.09 7.550 203 3015.75 7.546 137 3011.96 7.537 167 3009.77 7.532 487 3007.57 7.526 200 3003.78 7.517 275 3002.32 7.513 445 3000.98 7.510 262 2996.95 7.499 41 2989.62 7.481 50 2988.16 7.477 62 2985.11 7.470 203 2983.76 7.466 580 2983.15 7.465 699 2981.69 7.461 367 2976.81 7.449 604 2975.46 7.446 1000 2969.85 7.432 216 2968.26 7.428 440 2967.29 7.425 311 2962.77 7.414 38 1317.38 3.297 88 1314.21 3.289 163 1311.16 3.281 102 1306.15 3.269 174 1302.98 3.261 316 1299.80 3.253 189 1295.04 3.241 97 1291.75 3.233 170 1288.33 3.224 98 762.45 1.908 297 761.72 1.906 302 760.38 1.903 306 754.15 1.888 192 749.02 1.875 440 746.34 1.868 489 745.48 1.866 493 744.14 1.862 459 740.97 1.855 357 737.55 1.846 259 735.11 1.840 216 733.89 1.837 221 731.69 1.831 290 728.39 1.823 364 725.46 1.816 260 705.57 1.766 44 702.76 1.759 104 701.29 1.755 139 699.71 1.751 163 698.24 1.748 179 696.66 1.744 150 695.07 1.740 131 693.48 1.736 112 691.89 1.732 101 690.06 1.727 125 688.96 1.724 145 687.26 1.720 161 685.79 1.716 175 684.08 1.712 148 682.37 1.708 122 618.53 1.548 136 615.60 1.541 118 605.47 1.516 321 603.03 1.509 299 591.80 1.481 369 586.18 1.467 63 581.30 1.455 235 574.46 1.438 195 571.29 1.430 131 564.82 1.414 245 562.01 1.407 363 559.08 1.399 219 555.42 1.390 75 552.49 1.383 242 549.32 1.375 360 546.39 1.368 208 539.79 1.351 107 536.62 1.343 165 533.81 1.336 97 525.39 1.315 96 522.46 1.308 144 519.29 1.300 81 513.43 1.285 137 510.13 1.277 224 506.84 1.269 111 501.22 1.255 98 497.92 1.246 164 494.63 1.238 79 488.77 1.223 36 485.47 1.215 52
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1H NMR 89.56 MHz C13 H16 O 0.043 g : 0.5 ml CDCl3 cyclohexyl phenyl ketone Assign. Shift(ppm)
A 7.93 B 7.68 to 7.29 C 3.27 D 2.19 to 0.91
Hz ppm Int.716.00 7.995 472 714.25 7.976 533 712.31 7.954 266 711.31 7.943 278 710.75 7.937 277 708.94 7.916 471 707.63 7.902 278 706.31 7.887 716 704.81 7.870 147 677.31 7.563 169 675.94 7.548 228 675.63 7.544 229 674.81 7.535 215 672.19 7.506 1000 670.94 7.492 937 670.00 7.482 522 668.25 7.462 354 666.50 7.442 365 665.75 7.434 390 664.75 7.423 521 662.06 7.393 130 661.44 7.386 162 659.69 7.366 175 164.69 1.839 603 129.38 1.445 486 120.81 1.349 455
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
