[(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
[CAS# 70238-51-6]

Identification

• Name: [(1R,2R,7S,8aR)-7-isopropenyl-1,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
• Synonyms: (3S,4aR,5R,6R)-[2,3,4,4a,5,6,7,8-Octahydro-3-(2-propenyl)-4a,5-dimethyl-2-oxo-6-naphthyl] Z-3'-methylthio-1'-propenoate; S-Petasin
• Molecular Formula: C₁₉H₂₆O₃S
• Molecular Weight: 334.47
• CAS Registry Number: 70238-51-6
• SMILES: O=C2/C=C1/CC[C@@H](OC(=O)/C=C\SC)[C@@H]([C@]1(C[C@H]2\C(=C)C)C)C
• InChI: 1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+/m0/s1
• InChIKey: OHANKWLYFDFHOJ-RFTFGCRPSA-N

Properties

• Density: 1.109g/cm³ (Cal.)
• Boiling point: 457.594°C at 760 mmHg (Cal.)
• Flash point: 217.278°C (Cal.)