5-Methylsalicylic acid(89-56-5) MS
Product Name5-Methylsalicylic acid
CAS89-56-5
Molecular FormulaC8H8O3
Molecular Weight152.15
InChIInChI=1S/C8H8O3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey DLGBEGBHXSAQOC-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(C)=CC=C1O
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MassMS-IW-4935 5-methylsalicylic acid C8H8O3 (Mass of molecular ion: 152)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 2.0 27.0 3.1 38.0 1.7 39.0 6.0 43.0 1.5 44.0 1.1 45.0 1.4 50.0 4.6 51.0 11.3 52.0 7.1 52.5 1.0 53.0 6.9 55.0 1.3 62.0 1.5 63.0 3.0 67.0 2.3 74.0 1.1 76.0 2.0 77.0 16.7 78.0 27.7 79.0 3.6 105.0 23.1 106.0 27.1 107.0 6.4 108.0 2.4 133.0 3.9 134.0 100.0 135.0 11.3 136.0 1.0 149.0 2.9 152.0 41.8 153.0 3.8 208.0 2.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H8 O3 0.038 g : 0.5 ml DMSO-d6 5-methylsalicylic acid 
Assign. Shift(ppm)
A *1 14. B *1 11. C 7.615 D 7.329 E 6.870 F 2.252
Hz ppm Int.3044.19 7.618 170 3042.72 7.614 168 3042.24 7.613 171 2934.81 7.344 102 2934.33 7.343 96 2932.37 7.338 98 2931.88 7.337 88 2926.27 7.323 112 2925.78 7.321 108 2924.07 7.317 104 2749.76 6.881 254 2741.21 6.860 236 900.15 2.253 1000
in DMSO-d6
KBr disc
nujol mull
