3-Dehydroanguidin
[CAS# 2269-44-5]

Identification

• Name: 3-Dehydroanguidin
• Synonyms: Bl-5846; Nsc305217; Spiro(2,5-Methano-1-Benzoxepin-10,2'-Oxirane), Trichothec-9-En-3-One Deriv.
• Molecular Formula: C₁₉H₂₄O₇
• Molecular Weight: 364.39
• CAS Registry Number: 2269-44-5
• SMILES: [C@H]23C([C@@H](OC(C)=O)[C@@]([C@@]1(COC(C)=O)CCC(=C[C@H]1O2)C)(C)[C@]34OC4)=O
• InChI: 1S/C19H24O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13,15-16H,5-6,8-9H2,1-4H3/t13-,15-,16-,17-,18-,19-/m1/s1
• InChIKey: NHJUGASJCCCIPS-NKOUSSCVSA-N

Properties

• Density: 1.313g/cm³ (Cal.)
• Boiling point: 465.742°C at 760 mmHg (Cal.)
• Flash point: 203.651°C (Cal.)