3-甲基環(huán)己酮(591-24-2)質(zhì)譜(MS)
InChI:InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3
InChIKey: UJBOOUHRTQVGRU-UHFFFAOYSA-N
Smiles:C1(=O)CCCC(C)C1
-
Mass
MS-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
ANION RADICAL, REDUCTION WITH K IN DME