Crotocin
[CAS# 21284-11-7]

Identification

• Name: Crotocin
• Synonyms: Nsc 145,414; Trichothec-9-En-4-Beta-Ol, 7-Beta,8-Beta:12,13-Diepoxy-, Crotonate, (Z)-; Trichothec-9-En-4-Ol, 7,8:12,13-Diepoxy-, (2Z)-2-Butenoate, (4Beta,7Beta,8Beta)-
• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40
• CAS Registry Number: 21284-11-7
• SMILES: [C@@]12(OC1)C3([C@@]4([C@H](O[C@@H]2C[C@H]3OC(=O)\C=C/C)C=C([C@@H]5O[C@H]45)C)C)C
• InChI: 1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3/b6-5-/t11-,12-,13-,15+,16+,17-,18?,19+/m1/s1
• InChIKey: LAQCZBYXNRANFU-PMKNNYEISA-N

Properties

• Density: 1.281g/cm³ (Cal.)
• Boiling point: 429.724°C at 760 mmHg (Cal.)
• Flash point: 188.13°C (Cal.)