Esculin

• Catalog Number: ACM531759
• Product Name: Esculin
• CAS: 531-75-9
• Category: Heterocyclic Organic Compound
• Synonyms: 6,7-Dihydrocoumarin-6-glucoside
• IUPAC Name: 7-Hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
• Molecular Weight: 340.28
• Molecular Formula: C15H16O9
• Canonical SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
• InChI Key: XHCADAYNFIFUHF-TVKJYDDYSA-N
• Boiling Point: 396.1 °C
• Melting Point: 203 °C
• Flash Point: 15 °C
• Density: 0.791 g/mL at 20 °C
• Solubility: Moderately soluble in water
• Appearance: Clear liquid
• Storage: 2-8 °C
• Assay: 0.98
• Complexity: 495
• Exact Mass: 340.07943208
• Hazard Statements: F,C,Xi
• Isomeric SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
• Monoisotopic Mass: 340.07943208
• Packaging: 1 kg
• Physical State: Solid
• pKa: 7.00±0.20(Predicted)
• Safety Description: 26-36/37/39-45-24/25-36/37-16
• Stability: Stable. Incompatible with strong oxidizing agents.
• Storage Conditions: Store at RT.
• Topological Polar Surface Area: 146 Ų