(3S)-3beta,5aalpha,9-Trimethyl-2,3,3abeta,4,5,5a,8,9bbeta-Octahydronaphtho[1,2-b]Furan-2,8-Dione
[CAS# 1618-78-6]

Identification

• Name: (3S)-3beta,5aalpha,9-Trimethyl-2,3,3abeta,4,5,5a,8,9bbeta-Octahydronaphtho[1,2-b]Furan-2,8-Dione
• Synonyms: 3,5A,9-Trimethyl-3A,4,5,9B-Tetrahydro-3H-Benzo[G]Benzofuran-2,8-Dione; 3,5A,9-Trimethyl-3A,4,5,9B-Tetrahydro-3H-Benzo[G]Benzofuran-2,8-Quinone; Eudesma-1,4-Dien-12-Oic Acid, 6.Alpha.-Hydroxy-3-Oxo-, .Gamma.-Lactone, (11R)-
• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.31
• CAS Registry Number: 1618-78-6
• SMILES: CC12C(=C(C(=O)C=C1)C)C3C(CC2)C(C)C(O3)=O
• InChI: 1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3
• InChIKey: XJHDMGJURBVLLE-UHFFFAOYSA-N

Properties

• Density: 1.181g/cm³ (Cal.)
• Boiling point: 423.418°C at 760 mmHg (Cal.)
• Flash point: 189.657°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493