Mallotojaponin

Base Information

• Chemical Name: Mallotojaponin
• CAS No.: 86828-07-1
• Molecular Formula: C₂₄H₂₈O₈
• Molecular Weight: 444.482
• DSSTox Substance ID: DTXSID10235846
• Nikkaji Number: J292.899J
• Wikidata: Q83117750
• Metabolomics Workbench ID: 138609
• ChEMBL ID: CHEMBL487405
• Mol file: 86828-07-1.mol

Synonyms:3-(3,3-dimethylallyl)-5-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)phloroacetophenone;mallotojaponin

Chemical Property of Mallotojaponin

Chemical Property:

• Vapor Pressure: 1.27E-19mmHg at 25°C
• Melting Point: 190–191°C
• Boiling Point: 689.1°C at 760 mmHg
• Flash Point: 234.3°C
• PSA: 144.52000
• Density: 1.306g/cm³
• LogP: 4.03630
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 444.17841785
• Heavy Atom Count: 32
• Complexity: 702

Purity/Quality:

1-[3-(3-ACETYL-2,4-DIHYDROXY-6-METHOXY-5-METHYLBENZYL)-2,4,6-TRIHYDROXY-5-(3-METHYLBUT-2-EN-1-YL)PHENYL]ETHANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C(=C1OC)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C(=O)C)O