3,4,5-Trimethoxyphenylacetic acid(951-82-6) MS
Product Name3,4,5-Trimethoxyphenylacetic acid
CAS951-82-6
Molecular FormulaC11H14O5
Molecular Weight226.23
InChIInChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey DDSJXCGGOXKGSJ-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC(OC)=C(OC)C(OC)=C1
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MassMS-NW-6990 3,4,5-trimethoxyphenylacetic acid C11H14O5 (Mass of molecular ion: 226)
Source Temperature: 180 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 4.3 17.0 1.0 18.0 4.2 27.0 3.4 28.0 1.9 29.0 1.4 38.0 1.9 39.0 7.2 41.0 2.8 43.0 2.0 45.0 2.5 50.0 2.6 51.0 5.7 52.0 5.9 53.0 5.1 55.0 3.0 62.0 1.1 63.0 3.3 64.0 2.9 65.0 3.8 66.0 1.8 67.0 2.7 69.0 2.3 76.0 1.0 77.0 5.2 78.0 2.7 79.0 6.4 80.0 3.0 81.0 2.1 83.0 1.0 89.0 1.6 90.0 2.2 91.0 2.4 92.0 1.7 93.0 1.8 94.0 1.2 95.0 5.0 96.0 1.8 97.0 2.0 105.0 2.8 106.0 1.9 107.0 3.2 108.0 1.3 109.0 5.0 111.0 1.1 120.0 1.8 121.0 3.0 122.0 1.1 123.0 3.9 124.0 5.8 125.0 1.3 135.0 3.1 136.0 4.1 137.0 11.5 138.0 3.1 139.0 11.6 140.0 1.4 141.0 9.8 148.0 6.0 149.0 1.3 151.0 4.1 153.0 2.0 165.0 4.5 166.0 2.2 167.0 4.0 168.0 1.5 169.0 4.3 181.0 52.3 182.0 6.5 183.0 3.3 211.0 49.6 212.0 5.9 226.0 100.0 227.0 12.0 228.0 1.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C11 H14 O5 0.044 g : 0.5 ml CDCl3 3,4,5-trimethoxyphenylacetic acid 
Assign. Shift(ppm)
A 11.17 B 6.505 C 3.846 D 3.829 E 3.579
Hz ppm Int.582.68 6.507 227 344.53 3.847 1000 342.99 3.830 766 320.61 3.580 184
in CDCl3
KBr disc
nujol mull
