2-正丙基苯酚(644-35-9)質(zhì)譜(MS)
InChI:InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChIKey: LCHYEKKJCUJAKN-UHFFFAOYSA-N
Smiles:C1(O)=CC=CC=C1CCC
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Mass
MS-NW-3401
o-propylphenol
C9H12O (Mass of molecular ion: 136)
Source Temperature: 290 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 3.1
39.0 4.8
41.0 1.0
50.0 1.7
51.0 3.6
52.0 1.8
53.0 2.4
63.0 1.9
65.0 2.4
77.0 16.0
78.0 3.6
79.0 7.4
91.0 3.6
94.0 1.4
107.0 100.0
108.0 7.7
115.0 1.8
136.0 25.6
137.0 2.6
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
89.56 MHz |
| C9 H12 O
|
0.04 ml : 0.5 ml CDCl3
|
| o-propylphenol
|
 |
Assign. Shift(ppm)
A 7.09
B 7.07
C 6.82
D 6.73
E 4.85
F 2.57
G 1.63
J 0.96
|
Hz ppm Int.
641.38 7.162 166
639.56 7.142 188
633.38 7.073 444
633.06 7.069 443
626.50 6.996 297
624.31 6.971 148
622.75 6.954 32
620.81 6.932 216
619.13 6.914 322
614.88 6.866 119
612.31 6.837 273
606.44 6.772 408
605.00 6.756 217
603.69 6.741 117
598.63 6.685 186
597.13 6.668 103
595.94 6.655 39
434.00 4.846 666
238.31 2.661 232
231.31 2.583 415
229.00 2.557 182
226.19 2.526 31
225.31 2.516 32
223.19 2.493 349
165.50 1.848 48
158.75 1.773 82
157.69 1.761 183
156.50 1.748 58
153.44 1.714 31
151.50 1.692 171
150.75 1.684 181
150.06 1.676 215
149.31 1.668 168
146.38 1.635 44
144.31 1.612 175
142.50 1.592 261
140.06 1.564 32
137.56 1.536 74
135.19 1.510 205
128.88 1.440 59
128.19 1.432 56
92.69 1.035 593
88.94 0.994 40
88.44 0.988 41
88.31 0.987 41
85.75 0.958 1000
81.19 0.907 39
80.63 0.901 36
78.25 0.874 352
77.19 0.862 202
75.75 0.846 33
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| 1H NMR |
399.65 MHz |
| C9 H12 O
|
10.6 mg : 0.5 ml CDCl3
|
| o-propylphenol
|
|
Assign. Shift(ppm)
A 7.118
B 7.080
C 6.872
D 6.759
E 4.73
F 2.582
G 1.647
J 0.975
|
Hz ppm Int.
2849.49 7.130 110
2849.12 7.130 107
2847.78 7.126 131
2842.04 7.112 129
2841.67 7.111 126
2840.33 7.108 158
2838.01 7.102 92
2836.30 7.097 72
2830.57 7.083 160
2828.86 7.079 124
2822.63 7.063 109
2820.92 7.059 85
2753.91 6.891 109
2752.69 6.888 105
2746.46 6.873 186
2745.24 6.870 173
2739.01 6.854 84
2737.79 6.851 76
2705.44 6.770 182
2704.22 6.767 161
2697.51 6.750 161
2696.29 6.747 144
1890.01 4.730 44
1040.16 2.603 213
1032.59 2.584 253
1024.78 2.565 231
677.00 1.694 48
669.56 1.676 157
668.09 1.672 39
662.11 1.657 234
660.64 1.654 85
654.42 1.638 247
648.44 1.623 47
646.97 1.619 156
639.53 1.601 50
396.97 0.994 506
389.53 0.975 1000
382.20 0.957 444