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| IUPAC Name: | (E)-prop-1-ene-1,2,3-tricarboxylic acid |
| Description: | trans-Aconitic acid (CAS# 4023-65-8) is an intermediate in the isomerization of citrate and isocitrate in the citric acid cycle. |
| Molecular Weight: | 174.11 |
| Molecular Formula: | C6H6O6 |
| Canonical SMILES: | C(C(=CC(=O)O)C(=O)O)C(=O)O |
| InChI: | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ |
| InChI Key: | GTZCVFVGUGFEME-HNQUOIGGSA-N |
| Boiling Point: | 542.6 °C at 760 mmHg |
| Melting Point: | 190 °C |
| Purity: | 95 % |
| Density: | 1.66 g/cm3 |
| Solubility: | 1 g dissolves in 5.5 ml water at 13 °c, 2 ml at 25 °c; sol in 2 parts 88% alcohol at 12 °c; slightly sol in ether |
| Appearance: | White to off-white crystalline powder |
| Storage: | Store below +30 °C. |
| Decomposition: | When heated to decomp ... Emits acrid smoke |
| MDL: | MFCD00063184 |
| LogP: | -0.44330 |
| Refractive Index: | 1.5860 (estimate) |
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1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
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