Centaurin

Base Information

• Chemical Name: Centaurin
• CAS No.: 24394-09-0
• Molecular Formula: C₂₀H₂₆O₇
• Molecular Weight: 378.422
• European Community (EC) Number: 246-221-8
• Metabolomics Workbench ID: 70248
• NCI Thesaurus Code: C93253
• Wikipedia: Cnicin
• Mol file: 24394-09-0.mol

Synonyms:cnicin

Chemical Property of Centaurin

Chemical Property:

• Vapor Pressure: 4.31E-18mmHg at 25°C
• Melting Point: 142-143oC
• Boiling Point: 622.3°C at 760 mmHg
• PKA: 12.77±0.20(Predicted)
• Flash Point: 219.1°C
• PSA: 113.29000
• Density: 1.27±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: 0.95430
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 378.16785316
• Heavy Atom Count: 27
• Complexity: 688

Purity/Quality:

98% ^*data from raw suppliers

Cynisin ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO
• Isomeric SMILES: C/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)/CO