Isoamericanol A

Base Information

• Chemical Name: Isoamericanol A
• CAS No.: 133838-66-1
• Molecular Formula: C18H18 O6
• Molecular Weight: 330.33
• Nikkaji Number: J3.027.242K,J458.757J
• Wikidata: Q104400144
• Metabolomics Workbench ID: 121783
• ChEMBL ID: CHEMBL1082871
• Mol file: 133838-66-1.mol

Synonyms:isoamericanol A

Chemical Property of Isoamericanol A

Chemical Property:

• Vapor Pressure: 9.7E-16mmHg at 25°C
• Melting Point: 157-159 °C(Solv: acetone (67-64-1); ethyl acetate (141-78-6))
• Boiling Point: 610.1°Cat760mmHg
• PKA: 9.46±0.10(Predicted)
• Flash Point: 322.8°C
• PSA: 99.38000
• Density: 1.397g/cm³
• LogP: 1.97670
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 330.11033829
• Heavy Atom Count: 24
• Complexity: 428

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C=CCO)OC(C(O2)CO)C3=CC(=C(C=C3)O)O
• Isomeric SMILES: C1=CC2=C(C=C1/C=C/CO)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O