環(huán)己甲醇(100-49-2)質(zhì)譜(MS)
InChI:InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
InChIKey: VSSAZBXXNIABDN-UHFFFAOYSA-N
Smiles:C1(CO)CCCCC1
-
Mass
MS-NW-4981
cyclohexanemethanol
C7H14O (Mass of molecular ion: 114)
Source Temperature: 250 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 1.4
27.0 10.0
28.0 1.6
29.0 9.1
31.0 7.3
39.0 11.7
40.0 1.9
41.0 45.9
42.0 4.0
43.0 5.2
44.0 1.0
51.0 1.6
53.0 5.5
54.0 12.3
55.0 100.0
56.0 5.9
57.0 3.2
65.0 1.1
66.0 3.4
67.0 37.2
68.0 14.6
69.0 2.0
77.0 2.1
79.0 3.8
81.0 40.2
82.0 27.2
83.0 77.3
84.0 5.6
95.0 3.1
96.0 21.2
97.0 1.8
107.0 1.2
108.0 1.7
90 MHz in CDCl3
400 MHz in CDCl3
-
| 1H NMR |
89.56 MHz |
| C7 H14 O
|
0.04 ml : 0.5 ml CDCl3
|
| cyclohexanemethanol
|
 |
Assign. Shift(ppm)
A 0.65 to 1.57
B 1.91 to 1.57
C 2.13
D 3.411
|
Hz ppm Int.
308.81 3.449 743
305.44 3.411 55
302.81 3.382 857
190.75 2.130 1000
161.94 1.809 208
158.31 1.768 200
152.13 1.699 373
121.63 1.359 110
109.19 1.220 201
101.31 1.132 175
95.44 1.066 128
86.31 0.964 105
74.75 0.835 66
-
| 1H NMR |
399.65 MHz |
| C7 H14 O
|
0.05 ml : 0.5 ml CDCl3
|
| cyclohexanemethanol
|
|
Assign. Shift(ppm)
A 3.388
B 2.99
C 1.78 to 1.71
D 1.67
E 1.455
F 1.23
G 1.17
J 0.912
|
Hz ppm Int.
1357.54 3.397 991
1351.07 3.381 1000
1194.34 2.989 289
708.01 1.772 293
706.18 1.767 324
704.59 1.764 339
700.93 1.754 353
697.14 1.745 519
695.92 1.742 521
694.21 1.738 577
692.87 1.734 513
687.38 1.720 344
683.96 1.712 357
681.52 1.706 266
678.22 1.698 180
676.15 1.692 192
675.17 1.690 198
673.58 1.686 202
672.24 1.683 157
670.53 1.678 139
668.95 1.674 119
668.09 1.672 121
666.14 1.667 132
664.55 1.663 145
663.09 1.660 166
661.50 1.656 165
660.03 1.652 127
658.45 1.648 119
656.98 1.644 81
655.03 1.640 50
599.85 1.501 51
596.56 1.493 78
593.38 1.485 102
591.67 1.481 81
590.09 1.477 93
588.26 1.472 121
586.91 1.469 84
585.21 1.465 166
581.91 1.457 205
580.44 1.453 86
578.61 1.448 159
576.90 1.444 100
575.44 1.440 121
573.85 1.436 111
572.14 1.432 78
570.43 1.428 129
567.14 1.420 88
563.96 1.412 65
560.67 1.403 34
520.39 1.303 57
516.36 1.293 86
513.18 1.285 56
511.60 1.281 49
508.18 1.272 158
507.20 1.270 160
505.62 1.266 171
503.78 1.261 228
500.73 1.253 163
494.51 1.238 272
491.33 1.230 373
489.14 1.224 197
488.53 1.223 194
481.81 1.206 231
478.76 1.198 364
476.44 1.193 236
470.34 1.177 144
467.65 1.171 248
464.60 1.163 161
460.82 1.154 38
460.21 1.152 38
458.25 1.147 76
455.20 1.139 176
452.15 1.132 99
446.04 1.117 37
442.87 1.109 68
439.58 1.100 40
382.69 0.958 142
379.52 0.950 155
370.73 0.928 272
367.43 0.920 339
363.53 0.910 75
358.28 0.897 245
355.83 0.891 254
346.56 0.868 93
342.41 0.857 85