Isotheoline
[CAS# 79979-14-9]

Identification

• Name: Isotheoline
• Synonyms: Isotheoline
• Molecular Formula: C₃₈H₄₂N₂O₈
• Molecular Weight: 654.76
• CAS Registry Number: 79979-14-9
• SMILES: [C@@H]14N(CCC2=CC(=C(O)C(=C12)C3=CC(=C(O)C=C3C4)OC)OC)C.[C@@H]58N(CCC6=CC(=C(O)C(=C56)C7=CC(=C(OC)C=C7C8)O)OC)C
• InChI: 1S/2C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18;1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h2*7-9,13,21-22H,4-6H2,1-3H3/t2*13-/m00/s1
• InChIKey: ZFROIVUOEQLLBT-CHNGVTQJSA-N

Properties

• Boiling point: 529.3°C at 760 mmHg (Cal.)
• Flash point: 273.9°C (Cal.)