Allocholic acid

Base Information

• Chemical Name: Allocholic acid
• CAS No.: 2464-18-8
• Molecular Formula: C₂₄H₄₀O₅
• Molecular Weight: 408.579
• DSSTox Substance ID: DTXSID60859117
• Nikkaji Number: J14.831H
• Wikidata: Q27155245
• Metabolomics Workbench ID: 36333
• Mol file: 2464-18-8.mol

Synonyms:allocholic acid

Chemical Property of Allocholic acid

Chemical Property:

• Vapor Pressure: 4.59E-16mmHg at 25°C
• Melting Point: 250-251
• Boiling Point: 583.9°C at 760 mmHg
• PKA: 4.76±0.10(Predicted)
• Flash Point: 321°C
• PSA: 97.99000
• Density: 1.184g/cm³
• LogP: 3.44870
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly, Heated)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 408.28757437
• Heavy Atom Count: 29
• Complexity: 637

Purity/Quality:

99.5% ^*data from raw suppliers

AllocholicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
• Uses: Has wide-spread occurrence in a number of sources, including man as a major biliary metabolite