2,4,5-Trimethoxybenzoic acid(490-64-2) MS
Product Name2,4,5-Trimethoxybenzoic acid
CAS490-64-2
Molecular FormulaC10H12O5
Molecular Weight212.2
InChIInChI=1S/C10H12O5/c1-13-7-5-9(15-3)8(14-2)4-6(7)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey KVZUCOGWKYOPID-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(OC)=C(OC)C=C1OC
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MassMS-NW-7352 2,4,5-trimethoxybenzoic acid C10H12O5 (Mass of molecular ion: 212)
Source Temperature: 160 °C Sample Temperature: 130 °C Direct, 75 eV
15.0 1.3 38.0 1.3 39.0 3.0 50.0 3.5 51.0 4.7 52.0 1.4 53.0 7.4 55.0 1.5 59.0 5.2 62.0 1.7 63.0 1.7 65.0 2.4 66.0 3.2 68.0 1.2 69.0 6.8 77.0 2.7 78.0 1.2 79.0 4.2 80.0 1.0 81.0 2.5 82.0 1.2 92.0 1.0 93.0 2.7 94.0 1.3 95.0 4.4 96.0 2.4 107.0 2.3 108.0 1.4 109.0 7.1 110.0 6.8 111.0 2.1 121.0 1.3 122.0 1.1 123.0 2.9 124.0 1.8 125.0 6.1 126.0 1.4 136.0 1.8 137.0 23.5 138.0 2.8 139.0 3.5 141.0 1.8 151.0 6.0 152.0 2.9 153.0 2.3 165.0 4.9 166.0 1.7 167.0 2.6 169.0 20.6 170.0 1.7 179.0 1.1 180.0 1.1 181.0 2.5 183.0 1.3 195.0 6.2 196.0 3.3 197.0 65.6 198.0 6.6 199.0 1.0 212.0 100.0 213.0 11.8 214.0 1.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H12 O5 0.040 g : 0.5 ml CDCl3 2,4,5-trimethoxybenzoic acid 
Assign. Shift(ppm)
A 11. B 7.600 C 6.580 D 4.074 E *1 3.974 F *1 3.890
Hz ppm Int.680.77 7.602 287 589.43 6.582 209 364.95 4.075 1000 355.98 3.975 893 348.55 3.892 961 346.75 3.872 56
in CDCl3
KBr disc
nujol mull
