Valilactone
[CAS# 113276-96-3]

Identification

• Name: Valilactone
• Synonyms: [(1S)-1-[[(2S,3S)-3-Hexyl-4-Oxo-Oxetan-2-Yl]Methyl]Hexyl] (2S)-2-Formamido-3-Methyl-Butanoate; (2S)-2-Formamido-3-Methylbutanoic Acid [(1S)-1-[[(2S,3S)-3-Hexyl-4-Oxo-2-Oxetanyl]Methyl]Hexyl] Ester; (2S)-2-Formamido-3-Methyl-Butyric Acid [(1S)-1-[[(2S,3S)-3-Hexyl-4-Keto-Oxetan-2-Yl]Methyl]Hexyl] Ester
• Molecular Formula: C₂₂H₃₉NO₅
• Molecular Weight: 397.55
• CAS Registry Number: 113276-96-3
• SMILES: [C@H](C(=O)O[C@@H](CCCCC)C[C@@H]1OC([C@H]1CCCCCC)=O)(NC=O)C(C)C
• InChI: 1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24)/t17-,18-,19-,20-/m0/s1
• InChIKey: WWGVIIVMPMBQFV-MUGJNUQGSA-N

Properties

• Density: 1.014g/cm³ (Cal.)
• Boiling point: 541.747°C at 760 mmHg (Cal.)
• Flash point: 281.439°C (Cal.)

References

• (1): Bates R. The use of Ï€-allyltricarbonyliron lactone complexes in the synthesis of the β-lactone esterase inhibitor (−)-valilactone., Tetrahedron, 1991