(1R-(1alpha,5beta(1E,3S)))-6-((5-(3-Hydroxy-4,4-Dimethyl-1-Octenyl)-3,3-Dimethyl-2-Oxocyclopentyl)Thio)Hexanoic Acid
[CAS# 98677-36-2]

Identification

• Name: (1R-(1alpha,5beta(1E,3S)))-6-((5-(3-Hydroxy-4,4-Dimethyl-1-Octenyl)-3,3-Dimethyl-2-Oxocyclopentyl)Thio)Hexanoic Acid
• Synonyms: 6-[(1R,5R)-5-[(E,3S)-3-Hydroxy-4,4-Dimethyl-Oct-1-Enyl]-3,3-Dimethyl-2-Oxo-Cyclopentyl]Sulfanylhexanoic Acid; 6-[[(1R,5R)-5-[(E,3S)-3-Hydroxy-4,4-Dimethyloct-1-Enyl]-3,3-Dimethyl-2-Oxocyclopentyl]Thio]Hexanoic Acid; 6-[[(1R,5R)-5-[(E,3S)-3-Hydroxy-4,4-Dimet
• Molecular Formula: C₂₃H₄₀O₄S
• Molecular Weight: 412.63
• CAS Registry Number: 98677-36-2
• SMILES: [C@@H]1(CC(C([C@@H]1SCCCCCC(O)=O)=O)(C)C)\C=C\[C@@H](C(C)(CCCC)C)O
• InChI: 1S/C23H40O4S/c1-6-7-14-22(2,3)18(24)13-12-17-16-23(4,5)21(27)20(17)28-15-10-8-9-11-19(25)26/h12-13,17-18,20,24H,6-11,14-16H2,1-5H3,(H,25,26)/b13-12+/t17-,18-,20+/m0/s1
• InChIKey: PQNZIUPPCQXNQQ-CIFTUNCOSA-N

Properties

• Density: 1.07g/cm³ (Cal.)
• Boiling point: 557.551°C at 760 mmHg (Cal.)
• Flash point: 290.996°C (Cal.)