2-PHENYLCYCLOHEXANONE(1444-65-1) MS
Product Name2-PHENYLCYCLOHEXANONE
CAS1444-65-1
Molecular FormulaC12H14O
Molecular Weight174.24
InChIInChI=1S/C12H14O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey DRLVMOAWNVOSPE-UHFFFAOYSA-N
SmilesC1(=O)CCCCC1C1=CC=CC=C1
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MassMS-NW-6741 2-phenylcyclohexanone C12H14O (Mass of molecular ion: 174)
Source Temperature: 180 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 4.7 28.0 1.0 29.0 1.4 39.0 8.8 40.0 1.1 41.0 4.5 42.0 2.6 50.0 2.9 51.0 7.6 52.0 2.1 53.0 1.4 55.0 4.2 62.0 1.3 63.0 4.5 64.0 1.7 65.0 5.1 67.0 1.7 68.0 2.5 74.0 1.0 75.0 1.1 76.0 1.3 77.0 10.5 78.0 9.0 79.0 1.8 89.0 4.0 90.0 2.2 91.0 28.0 92.0 7.2 102.0 2.0 103.0 8.9 104.0 31.9 105.0 12.7 106.0 1.1 115.0 12.9 116.0 4.0 117.0 46.2 118.0 10.0 120.0 2.2 128.0 1.9 129.0 8.7 130.0 100.0 131.0 14.3 132.0 1.3 145.0 1.6 146.0 1.4 174.0 48.6 175.0 6.6 176.0 2.4
400 MHz in CDCl3
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1H NMR 399.65 MHz C12 H14 O 0.040 g : 0.5 ml CDCl3 2-phenylcyclohexanone 
Assign. Shift(ppm)
A 7.324 B 7.249 C 7.132 D 3.601 E 2.47 F *1 2.25 G *1 2.14 J *1 2.01 K *1 1.82 ASSIGNED BY C-H COSY
Hz ppm Int.2936.77 7.349 253 2935.67 7.346 431 2934.20 7.342 234 2930.30 7.333 284 2928.59 7.328 1000 2927.25 7.325 650 2922.49 7.313 350 2921.14 7.310 742 2920.53 7.308 658 2919.07 7.305 258 2904.54 7.268 225 2903.20 7.265 449 2901.86 7.262 331 2895.63 7.246 516 2893.43 7.240 207 2888.43 7.228 209 2855.47 7.145 676 2854.13 7.142 930 2852.42 7.138 345 2848.51 7.128 409 2847.17 7.125 714 2846.44 7.123 675 1447.75 3.623 203 1442.38 3.610 232 1435.55 3.593 227 1430.18 3.579 229 1004.27 2.513 148 1002.93 2.510 193 1000.61 2.504 306 999.27 2.501 288 995.97 2.493 247 994.63 2.489 191 991.09 2.480 160 986.33 2.468 151 985.23 2.466 176 979.86 2.452 167 978.64 2.449 172 974.00 2.438 162 972.90 2.435 175 899.90 2.252 143 897.46 2.246 169 896.73 2.244 160 895.63 2.242 165 894.65 2.239 179 856.32 2.143 146 854.00 2.137 201 852.78 2.134 187 850.22 2.128 188 849.00 2.125 173 848.27 2.123 163 846.92 2.120 144 816.89 2.045 157 813.35 2.036 199 812.26 2.033 152 804.93 2.015 172 803.83 2.012 158 801.15 2.005 264 800.29 2.003 273 799.19 2.000 218 797.73 1.997 177 796.39 1.993 164 795.53 1.991 174 794.07 1.987 189 793.33 1.986 194 791.87 1.982 222 791.14 1.980 241 789.55 1.976 237 788.21 1.973 238 785.77 1.967 180 784.55 1.964 163 735.84 1.842 181 734.86 1.839 169 733.03 1.835 238 731.69 1.831 259 730.47 1.828 247 729.00 1.825 218 728.03 1.822 185 726.93 1.819 187 724.12 1.812 301 722.66 1.809 395 721.31 1.805 366 719.97 1.802 321 715.82 1.792 152 714.72 1.789 162 713.87 1.787 151 712.89 1.784 161 712.16 1.782 177 710.94 1.779 182 709.11 1.775 160
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
