Avocettin

Base Information

• Chemical Name: Avocettin
• CAS No.: 9036-70-8
• Deprecated CAS: 84502-40-9
• Molecular Formula: C13H28ClN3O5
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID00920436
• Wikidata: Q82893147
• Mol file: 9036-70-8.mol

Synonyms:heptelidic acid;koningic acid

Chemical Property of Avocettin

Chemical Property:

• Boiling Point: 338.5°Cat760mmHg
• Flash Point: 172.7°C
• Density: g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 280.13107373
• Heavy Atom Count: 20
• Complexity: 481

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C1CCC2(CO2)C3C1C=C(COC3=O)C(=O)O
• Isomeric SMILES: CC(C)C1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(COC3=O)C(=O)O