(3R,4S)-8-Hydroxy-3,4,5-Trimethyl-6-Oxo-4,6-Dihydro-3H-Isochromene-7-Carboxylic Acid
[CAS# 11118-72-2]

Identification

• Name: (3R,4S)-8-Hydroxy-3,4,5-Trimethyl-6-Oxo-4,6-Dihydro-3H-Isochromene-7-Carboxylic Acid
• Synonyms: (-)-citrinin; (3R,4S)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid; (3R-trans)-4,6-dihydro-8-hydroxy-3,4,5-trimethyl-6-oxo-3H-2-benzopyran-7-carboxylic acid
• Molecular Formula: C₁₃H₁₄O₅
• Molecular Weight: 250.25
• CAS Registry Number: 11118-72-2
• SMILES: C[C@@H]1[C@H](OC=C2C1=C(C(=O)C(=C2O)C(=O)O)C)C
• InChI: 1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
• InChIKey: CQIUKKVOEOPUDV-IYSWYEEDSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 409.8±45.0°C at 760 mmHg (Cal.)
• Flash point: 156.6±22.2°C (Cal.)
• Refractive index: 1.596 (Cal.)

References

• (1): Benjamin R. Clark, Robert J. Capon, Ernest Lacey, Shaun Tennant and Jennifer H. Gill. Citrinin revisited: from monomers to dimers and beyond, Org. Biomol. Chem., 2006, 4, 1520.