Xanthinin

Base Information

• Chemical Name: Xanthinin
• CAS No.: 580-49-4
• Molecular Formula: C17H22O5
• Molecular Weight: 306.3536
• NSC Number: 136705
• DSSTox Substance ID: DTXSID701113283
• Nikkaji Number: J55.576B
• Wikidata: Q104986681
• Metabolomics Workbench ID: 125965
• ChEMBL ID: CHEMBL1982362
• Mol file: 580-49-4.mol

Synonyms:xanthumin;xanthumin, (3aR-(3aalpha,6(R*),7beta,8aalpha))-isomer

Chemical Property of Xanthinin

Chemical Property:

• Vapor Pressure: 3.08E-09mmHg at 25°C
• Melting Point: 121-122 °C
• Boiling Point: 476.3°Cat760mmHg
• Flash Point: 210.6°C
• Density: 1.15g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 306.14672380
• Heavy Atom Count: 22
• Complexity: 545

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2