3-Methylsalicylic acid(83-40-9) MS
Product Name3-Methylsalicylic acid
CAS83-40-9
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey WHSXTWFYRGOBGO-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(C)=C1O
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MassMS-NW-0399 3-methylsalicylic acid C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
18.0 2.4 27.0 4.3 28.0 2.1 29.0 1.0 37.0 1.4 38.0 3.2 39.0 9.7 40.0 1.0 41.0 1.0 45.0 1.7 50.0 5.4 51.0 15.1 52.0 9.1 52.5 2.6 53.0 5.0 55.0 1.3 62.0 1.8 63.0 4.0 64.0 1.0 66.0 1.5 67.0 3.8 74.0 1.5 75.0 1.3 76.0 3.9 77.0 20.5 78.0 26.8 79.0 3.2 105.0 25.8 106.0 96.2 107.0 8.9 120.0 1.0 133.0 4.4 134.0 100.0 135.0 11.3 136.0 1.1 152.0 67.6 153.0 6.1
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H8 O3 0.042 g : 0.5 ml CDCl3 3-methylsalicylic acid 
Assign. Shift(ppm)
A 12.4 B 7.666 C 7.388 D 6.832 E 2.202
Hz ppm Int.692.23 7.730 85 691.68 7.724 87 690.40 7.709 105 689.85 7.703 97 684.35 7.642 104 683.81 7.636 105 682.52 7.621 125 681.97 7.615 116 667.22 7.450 77 666.40 7.441 91 665.39 7.430 92 664.57 7.421 79 659.80 7.368 111 659.07 7.359 129 658.06 7.348 111 657.24 7.339 92 618.76 6.909 166 610.97 6.822 212 603.55 6.740 104 197.34 2.204 1000
in DMSO-d6
KBr disc
nujol mull
