苯甲醚(100-66-3)Raman光譜
InChI:InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
Smiles:C1(OC)=CC=CC=C1
-
Mass
MS-NW-0751
anisole
C7H8O (Mass of molecular ion: 108)
Source Temperature: 220 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
15.0 1.2
27.0 1.6
28.0 1.4
37.0 1.9
38.0 4.7
39.0 19.7
40.0 1.0
41.0 1.1
43.0 1.3
50.0 6.5
51.0 11.4
52.0 2.8
57.0 1.0
61.0 1.0
62.0 2.2
63.0 6.7
64.0 3.9
65.0 53.9
66.0 4.0
74.0 2.4
75.0 1.2
76.0 1.2
77.0 15.2
78.0 52.0
79.0 11.8
80.0 1.4
92.0 1.5
93.0 13.9
94.0 2.8
107.0 2.7
108.0 100.0
109.0 7.9
400 MHz in CDCl3
parameter N acetone-d6
-
| 1H NMR |
399.65 MHz |
| C7 H8 O
|
0.05 ml : 0.5 ml CDCl3
|
| anisole
|
 |
Assign. Shift(ppm)
A 7.259
B 6.919
C 6.880
D 3.745
|
Hz ppm Int.
2911.87 7.287 37
2909.42 7.280 190
2908.57 7.278 87
2907.35 7.275 77
2904.54 7.268 48
2902.10 7.262 257
2900.63 7.258 243
2898.32 7.253 51
2895.39 7.245 91
2894.17 7.242 93
2893.31 7.240 238
2890.87 7.234 44
2773.93 6.941 61
2772.83 6.939 114
2771.85 6.936 78
2766.48 6.923 84
2765.50 6.920 194
2764.65 6.918 110
2759.28 6.905 59
2758.18 6.902 111
2757.08 6.899 97
2755.98 6.896 62
2754.64 6.893 243
2753.54 6.890 273
2752.56 6.888 157
2751.34 6.885 86
2747.80 6.876 89
2746.83 6.874 139
2745.73 6.871 247
2744.75 6.868 219
2742.19 6.862 43
1496.70 3.746 1000
-
| 1H NMR |
300 MHz |
| C7 H8 O
|
1.0 M in acetone-d6
|
| anisole
|
|
Parameter ppm Hz
D(A) 6.904
D(B) 7.259
D(C) 6.901
J(A,A') 2.71
J(A,B) 8.30
J(A,B') 0.40
J(A,C) 1.05
J(A',B) 0.40
J(A',B') 8.30
J(A',C) 1.05
J(B,B') 1.83
J(B,C) 7.40
J(B',C) 7.40
D(D) 3.741
SCOTT,K.N. J.MAGN.RESON. 2, 361 (1970)
|
Hz ppm Int.
2186.08 7.287 82
2184.16 7.281 30
2182.22 7.274 11
2179.61 7.265 50
2178.22 7.261 125
2177.16 7.257 94
2175.71 7.252 29
2175.05 7.250 25
2173.83 7.246 21
2169.93 7.233 110
2167.39 7.225 16
2076.82 6.923 91
2075.69 6.919 163
2072.85 6.909 58
2071.20 6.904 44
2070.01 6.900 124
2069.12 6.897 94
2068.10 6.894 78
2067.17 6.891 110
2066.25 6.887 126
2063.61 6.879 43
2062.62 6.875 42
2061.59 6.872 20
1122.31 3.741 1000