3,4,8-Trihydroxy-11-Oxo-1-(2-Oxoheptyl)-6-Pentyl-11H-Dibenzo[b,e][1,4]Dioxepin-7-Carboxylic Acid
[CAS# 53899-46-0]

Identification

• Name: 3,4,8-Trihydroxy-11-Oxo-1-(2-Oxoheptyl)-6-Pentyl-11H-Dibenzo[b,e][1,4]Dioxepin-7-Carboxylic Acid
• Synonyms: 3,9,10-Trihydroxy-6-Oxo-7-(2-Oxoheptyl)-1-Pentyl-Benzo[B][1,4]Benzodioxepine-2-Carboxylic Acid; 3,9,10-Trihydroxy-6-Oxo-7-(2-Oxoheptyl)-1-Pentyl-2-Benzo[B][1,4]Benzodioxepinecarboxylic Acid; 1-Amyl-3,9,10-Trihydroxy-6-Keto-7-(2-Ketoheptyl)Benzo[B][1,4]Benzodioxepine-2-Carboxylic Acid
• Molecular Formula: C₂₆H₃₀O₉
• Molecular Weight: 486.52
• CAS Registry Number: 53899-46-0
• SMILES: C1=C(O)C(=C(C3=C1OC(C2=C(C=C(O)C(=C2O3)O)CC(=O)CCCCC)=O)CCCCC)C(=O)O
• InChI: 1S/C26H30O9/c1-3-5-7-9-15(27)11-14-12-18(29)22(30)24-20(14)26(33)34-19-13-17(28)21(25(31)32)16(23(19)35-24)10-8-6-4-2/h12-13,28-30H,3-11H2,1-2H3,(H,31,32)
• InChIKey: BQHHNAPTXQOPBW-UHFFFAOYSA-N

Properties

• Density: 1.333g/cm³ (Cal.)
• Boiling point: 735.088°C at 760 mmHg (Cal.)
• Flash point: 246.769°C (Cal.)