Mild aconitate

Base Information

• Chemical Name: Mild aconitate
• CAS No.: 8006-38-0
• Molecular Formula: C34H47NO11
• Molecular Weight: 645.82
• European Community (EC) Number: 206-121-7
• Wikipedia: Aconitine
• NCI Thesaurus Code: C87421
• Mol file: 8006-38-0.mol

Synonyms:Acetylbenzoyl aconine;Acetylbenzoyl-aconine;Acetylbenzoylaconine;Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-;Aconitine

Chemical Property of Mild aconitate

Chemical Property:

• Vapor Pressure: 1.37E-21mmHg at 25°C
• Refractive Index: 1.6630 (estimate)
• Boiling Point: 717.2°C at 760 mmHg
• Flash Point: 387.6°C
• PSA: 153.45000
• Density: 1.37g/cm³
• LogP: 0.58600
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 645.31491132
• Heavy Atom Count: 46
• Complexity: 1210

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
• Isomeric SMILES: CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC