Betanine

Base Information

• Chemical Name: Betanine
• CAS No.: 78693-88-6
• Deprecated CAS: 18766-59-1,30398-30-2,60318-37-8,78693-88-6,114818-21-2
• Molecular Formula: C₂₄H₂₆N₂O₁₃
• Molecular Weight: 550.476
• UNII: 5YJC992ZP6
• DSSTox Substance ID: DTXSID80997924
• Nikkaji Number: J208.046J
• Wikidata: Q420138

Synonyms:betanin;betanin, (S-(R*,S*)-(E,E))-isomer

Chemical Property of Betanine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1001.3°C at 760 mmHg
• Flash Point: 559.3°C
• Density: 1.692g/cm³
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 550.14348889
• Heavy Atom Count: 39
• Complexity: 1060

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: C1C(N=C(C=C1C=CN2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O
• Isomeric SMILES: C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O

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