鄰甲基苯甲酸(118-90-1)Raman光譜
InChI:InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=CC=C1C
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Mass
MS-NW-1705
o-toluic acid
C8H8O2 (Mass of molecular ion: 136)
Source Temperature: 240 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 2.6
26.0 1.5
27.0 6.0
28.0 7.1
29.0 1.6
32.0 1.7
37.0 3.8
38.0 7.8
39.0 34.3
40.0 3.2
41.0 5.3
43.0 3.1
44.0 1.8
45.0 6.6
45.5 2.5
49.0 1.8
50.0 12.0
51.0 18.1
52.0 4.2
53.0 4.2
59.0 6.0
61.0 4.7
62.0 11.6
63.0 27.0
64.0 7.5
65.0 38.1
66.0 2.6
74.0 3.6
75.0 2.6
76.0 1.5
77.0 13.3
78.0 2.0
79.0 4.3
85.0 1.5
86.0 2.5
87.0 1.8
89.0 23.0
90.0 78.7
91.0 100.0
92.0 9.9
105.0 1.8
107.0 1.8
118.0 85.0
119.0 27.5
120.0 2.2
135.0 2.7
136.0 59.5
137.0 5.5
400 MHz in CDCl3
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C8 H8 O2
|
0.036 g : 0.5 ml CDCl3
|
| o-toluic acid
|
 |
Assign. Shift(ppm)
A 11.8
B 8.070
C 7.439
D 7.27
E 7.27
F 2.660
|
Hz ppm Int.
3230.14 8.083 107
3228.68 8.079 140
3221.35 8.061 143
3220.43 8.059 123
2981.40 7.461 66
2980.12 7.457 68
2973.89 7.442 151
2972.98 7.439 120
2966.56 7.423 99
2965.10 7.420 94
2914.00 7.292 98
2906.67 7.274 326
2898.98 7.254 224
1063.28 2.661 1000
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| 1H NMR |
89.56 MHz |
| C8 H8 O2
|
0.039 g : 0.5 ml DMSO-d6
|
| o-toluic acid
|
|
Assign. Shift(ppm)
A 12.4
B 8.07
C 7.42
D 7.35 to 7.16
E 2.662
|
Hz ppm Int.
1109.30 12.387 255
728.37 8.133 83
726.23 8.109 87
723.84 8.083 44
720.08 8.041 100
718.63 8.025 120
674.11 7.527 34
668.47 7.464 73
666.25 7.440 65
664.20 7.417 45
663.51 7.409 41
661.72 7.389 176
659.75 7.367 164
657.02 7.337 147
656.59 7.332 146
654.37 7.307 137
653.77 7.300 144
652.83 7.290 158
652.23 7.283 170
651.21 7.272 133
650.70 7.266 136
650.18 7.260 123
647.45 7.230 107
646.94 7.224 85
646.25 7.216 72
645.48 7.208 65
644.89 7.201 65
642.07 7.170 42
641.72 7.166 40
238.49 2.663 1000