邻甲酚(95-48-7)红外图谱(IR2)
InChI:InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
InChIKey: QWVGKYWNOKOFNN-UHFFFAOYSA-N
Smiles:C1(O)=CC=CC=C1C
-
Mass
MS-NW-6819
o-cresol
C7H8O (Mass of molecular ion: 108)
Source Temperature: 260 °C
Sample Temperature: 200 °C
Reservoir, 75 eV
26.0 1.5
27.0 6.3
28.0 1.0
29.0 1.1
37.0 1.7
38.0 3.2
39.0 10.9
39.5 1.1
40.0 1.8
43.0 1.2
50.0 5.4
51.0 9.7
52.0 4.9
53.0 6.8
53.5 1.9
54.0 3.6
55.0 1.9
61.0 1.0
62.0 1.9
63.0 4.3
64.0 1.5
65.0 2.6
66.0 1.6
74.0 1.4
77.0 22.1
78.0 6.5
79.0 25.4
80.0 10.3
81.0 1.5
89.0 8.4
90.0 20.8
91.0 6.3
94.0 1.2
107.0 67.4
108.0 100.0
109.0 8.0
400 MHz in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
399.65 MHz |
| C7 H8 O
|
15.6 mg : 0.5 ml CDCl3
|
| o-cresol
|
 |
Assign. Shift(ppm)
A 7.117
B 7.078
C 6.848
D 6.761
E 4.80
F 2.248
|
Hz ppm Int.
2849.12 7.130 92
2848.51 7.128 96
2841.67 7.111 109
2841.06 7.109 114
2837.40 7.100 60
2836.91 7.099 59
2836.30 7.097 48
2835.69 7.096 50
2835.21 7.095 44
2829.96 7.082 100
2829.47 7.080 119
2828.86 7.079 102
2828.37 7.078 97
2827.76 7.076 95
2822.02 7.062 72
2821.53 7.061 70
2820.92 7.059 57
2820.31 7.057 63
2819.82 7.056 51
2744.38 6.867 81
2744.02 6.867 80
2743.16 6.864 82
2736.94 6.849 139
2735.72 6.846 138
2729.49 6.830 65
2729.13 6.829 62
2728.27 6.827 63
2706.18 6.772 150
2705.81 6.771 140
2705.44 6.770 132
2698.24 6.752 136
1919.68 4.804 268
898.44 2.249 1000
-
| 1H NMR |
89.56 MHz |
| C7 H8 O
|
0.035 g : 0.5 ml CDCl3
|
| o-cresol
|
|
Assign. Shift(ppm)
A 7.11
B 7.07
C 6.82
D 6.74
E 4.79
F 2.236
|
Hz ppm Int.
642.00 7.169 73
641.31 7.161 87
640.50 7.152 97
639.94 7.146 88
633.63 7.075 232
627.19 7.004 119
626.75 6.999 116
625.13 6.981 61
624.56 6.974 56
619.25 6.915 96
617.63 6.897 151
613.06 6.846 59
610.81 6.821 134
607.69 6.786 179
604.81 6.754 80
603.31 6.737 38
600.00 6.700 100
598.44 6.683 51
428.63 4.786 135
200.25 2.236 1000