| CAS | 327-97-9 |
| Structure |  |
| Synonyms | Heriguard |
| IUPAC Name | (1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid |
| Molecular Weight | 354.31 |
| Molecular Formula | C16H18O9 |
| Canonical SMILES | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O |
| InChI | InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 |
| InChI Key | CWVRJTMFETXNAD-JUHZACGLSA-N |
| Boiling Point | 407.55 °C |
| Melting Point | 210 °C(lit.) |
| Flash Point | 245.5 °C |
| Purity | 98% |
| Density | 1.3594 g/cm³ |
| Refractive Index | -37 ° (C=1, H₂O) |
| pKa | 3.91±0.50(Predicted) |
| Appearance | Solid |
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