Isochromophilone IV

Base Information

• Chemical Name: Isochromophilone IV
• CAS No.: 167173-90-2
• Molecular Formula: C21H27 Cl O5
• Molecular Weight: 394.8891
• Nikkaji Number: J1.012.668A
• Wikidata: Q77372283
• Metabolomics Workbench ID: 113841
• Mol file: 167173-90-2.mol

Synonyms:isochromophilone IV

Chemical Property of Isochromophilone IV

Chemical Property:

• Vapor Pressure: 2.46E-12mmHg at 25°C
• Boiling Point: 505.5°C at 760 mmHg
• Flash Point: 259.5°C
• PSA: 72.83000
• Density: 1.21g/cm³
• LogP: 3.82360
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 394.1547017
• Heavy Atom Count: 27
• Complexity: 746

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(C2CO1)OC(=O)C)(C)O)Cl
• Isomeric SMILES: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O)Cl