2,3,6-Trimethoxybenzoic acid(60241-74-9) MS
Product Name2,3,6-Trimethoxybenzoic acid
CAS60241-74-9
Molecular FormulaC10H12O5
Molecular Weight212.2
InChIInChI=1S/C10H12O5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey NSKSXYUOXAQHCH-UHFFFAOYSA-N
SmilesC(O)(=O)C1=C(OC)C=CC(OC)=C1OC
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MassMS-IW-7686 2,3,6-trimethoxybenzoic acid C10H12O5 (Mass of molecular ion: 212)
Source Temperature: 150 °C Sample Temperature: 140 °C Direct, 75 eV
39.0 1.9 44.0 1.8 50.0 1.2 51.0 1.8 52.0 1.0 53.0 2.6 54.0 1.1 55.0 1.1 59.0 1.7 65.0 2.2 66.0 1.1 69.0 2.5 77.0 2.3 78.0 1.3 79.0 2.6 93.0 2.0 94.0 1.1 95.0 2.2 96.0 1.0 106.0 1.1 107.0 2.0 108.0 1.7 109.0 3.0 110.0 1.2 121.0 1.0 122.0 1.0 123.0 4.0 124.0 1.3 125.0 2.0 136.0 2.4 137.0 30.4 138.0 5.2 139.0 1.3 149.0 1.3 151.0 4.4 152.0 3.3 153.0 2.8 164.0 1.2 165.0 17.0 166.0 6.0 167.0 12.8 168.0 3.6 169.0 6.8 179.0 6.0 180.0 2.0 181.0 2.3 194.0 3.4 195.0 4.2 197.0 31.5 198.0 3.2 212.0 100.0 213.0 11.2 214.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H12 O5 0.041 g : 0.5 ml DMSO-d6 2,3,6-trimethoxybenzoic acid 
Assign. Shift(ppm)
A 12.9 B 7.011 C 6.736 D *1 3.770 E *1 3.737 F *1 3.715
Hz ppm Int.5164.53 12.923 141 2806.95 7.024 131 2797.98 7.002 160 2696.48 6.748 155 2687.50 6.725 137 1506.90 3.771 780 1493.87 3.738 1000 1485.10 3.717 768
in DMSO-d6
KBr disc
nujol mull
