Acacipetalin

Base Information

• Chemical Name: Acacipetalin
• CAS No.: 644-68-8
• Deprecated CAS: 56319-32-5
• Molecular Formula: C11H17 N O6
• Molecular Weight: 259.26
• DSSTox Substance ID: DTXSID90971750
• Nikkaji Number: J13.346I
• Mol file: 644-68-8.mol

Synonyms:Acacipetalin;644-68-8;Crotononitrile, 2-(beta-D-glucopyranosyloxy)-3-methyl-;DTXSID90971750;2-(Hexopyranosyloxy)-3-methylbut-2-enenitrile;56319-32-5

Chemical Property of Acacipetalin

Chemical Property:

• Vapor Pressure: 1.29E-12mmHg at 25°C
• Melting Point: 176 - 177 °C (diethyl ether)
• Boiling Point: 511.8°C at 760 mmHg
• Flash Point: 263.3°C
• PSA: 123.17000
• Density: 1.4g/cm³
• LogP: -1.37962
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 259.10558726
• Heavy Atom Count: 18
• Complexity: 369

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=C(C#N)OC1C(C(C(C(O1)CO)O)O)O)C
• Isomeric SMILES: CC(=C(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C