3-METHYLCYCLOHEXANONE(591-24-2) Raman
Product Name3-METHYLCYCLOHEXANONE
CAS591-24-2
Molecular FormulaC7H12O
Molecular Weight112.17
InChIInChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChIKey UJBOOUHRTQVGRU-UHFFFAOYSA-N
SmilesC1(=O)CCCC(C)C1
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MassMS-NW-5017 3-methylcyclohexanone C7H12O (Mass of molecular ion: 112)
Source Temperature: 250 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.9 18.0 3.8 26.0 1.5 27.0 13.3 28.0 4.3 29.0 6.9 38.0 1.9 39.0 19.5 40.0 5.2 41.0 42.2 42.0 26.6 43.0 6.1 44.0 1.3 50.0 1.2 51.0 1.8 52.0 1.0 53.0 3.8 54.0 2.2 55.0 26.1 56.0 44.2 57.0 3.8 67.0 3.7 68.0 11.1 69.0 100.0 70.0 8.1 71.0 1.3 77.0 1.1 79.0 5.3 81.0 1.3 82.0 1.5 83.0 2.5 84.0 3.4 91.0 1.3 94.0 5.2 97.0 10.5 112.0 29.8 113.0 2.4
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H12 O 0.05 ml : 0.5 ml CDCl3 3-methylcyclohexanone 
Assign. Shift(ppm)
A 2.37 B 2.34 C 2.247 D 2.05 E 2.00 F 1.91 G 1.86 J 1.667 K 1.350 L 1.026
Hz ppm Int.957.40 2.396 92 955.32 2.391 94 953.61 2.387 100 951.54 2.381 73 945.92 2.367 76 943.97 2.362 142 942.02 2.358 152 941.04 2.355 125 939.94 2.352 157 937.99 2.348 97 931.88 2.332 63 930.54 2.329 69 929.93 2.327 65 928.47 2.324 88 926.88 2.320 112 926.03 2.318 99 924.93 2.315 101 923.46 2.311 93 921.88 2.307 67 921.26 2.306 62 919.92 2.302 50 913.09 2.285 69 911.87 2.282 110 906.98 2.270 82 905.76 2.267 126 900.76 2.254 83 899.66 2.252 118 897.71 2.247 56 894.65 2.239 110 893.55 2.236 130 891.72 2.232 65 885.50 2.216 58 880.74 2.204 57 879.39 2.201 66 828.86 2.074 74 825.07 2.065 80 822.75 2.059 70 819.09 2.050 107 817.99 2.047 144 816.65 2.044 118 815.43 2.041 124 813.23 2.035 52 811.52 2.031 102 809.33 2.026 87 807.74 2.022 76 806.27 2.018 212 805.05 2.015 194 803.34 2.011 97 792.85 1.984 157 791.75 1.982 120 775.63 1.941 51 768.92 1.924 62 765.38 1.916 74 763.92 1.912 51 761.35 1.906 58 760.25 1.903 53 759.03 1.900 73 757.57 1.896 66 755.00 1.890 102 753.91 1.887 108 753.05 1.885 91 750.85 1.879 101 750.00 1.877 95 747.56 1.871 59 745.97 1.867 66 745.48 1.866 61 743.90 1.862 63 741.94 1.857 67 741.21 1.855 56 739.99 1.852 93 738.53 1.848 76 736.33 1.843 79 734.50 1.838 58 676.27 1.693 67 674.93 1.689 52 672.73 1.684 63 671.26 1.680 101 669.92 1.677 52 667.85 1.672 60 662.72 1.659 66 659.18 1.650 88 657.84 1.647 69 654.30 1.638 51 547.85 1.371 70 545.04 1.364 77 544.19 1.362 87 542.60 1.358 52 541.50 1.355 62 535.89 1.341 61 532.96 1.334 66 532.23 1.332 72 531.01 1.329 51 529.42 1.325 50 413.21 1.034 1000 410.77 1.028 109 406.86 1.019 928
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1H NMR 89.56 MHz C7 H12 O 0.04 ml : 0.5 ml CDCl3 3-methylcyclohexanone Assign. Shift(ppm)
A 2.51 to 0.81 B 1.023
Hz ppm Int.219.00 2.446 93 206.56 2.307 295 200.81 2.243 225 181.19 2.024 288 174.63 1.950 301 161.19 1.800 151 153.06 1.710 67 94.38 1.054 1000 91.19 1.019 246 90.88 1.015 246 88.44 0.988 863 83.94 0.938 41 82.94 0.927 33 82.25 0.919 38 80.44 0.899 37 80.13 0.895 34 79.31 0.886 33
in CDCl3
CCl4 solution
liquid film
ANION RADICAL, REDUCTION WITH K IN DME
