o-Toluic acid(118-90-1) MS
Product Nameo-Toluic acid
CAS118-90-1
Molecular FormulaC8H8O2
Molecular Weight136.15
InChIInChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC=C1C
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MassMS-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
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
