Phocaecholic acid

Base Information

• Chemical Name: Phocaecholic acid
• CAS No.: 105369-89-9
• Molecular Formula: C24H40 O5
• Molecular Weight: 408.57
• DSSTox Substance ID: DTXSID40909467
• Nikkaji Number: J91.793A
• Wikidata: Q27155191
• Metabolomics Workbench ID: 36343
• Mol file: 105369-89-9.mol

Synonyms:phocaecholic acid

Chemical Property of Phocaecholic acid

Chemical Property:

• Vapor Pressure: 6.95E-16mmHg at 25°C
• Melting Point: 223-224 °C
• Boiling Point: 580.3°Cat760mmHg
• PKA: 3.83±0.21(Predicted)
• Flash Point: 318.8°C
• PSA: 97.99000
• Density: 1.181g/cm³
• LogP: 3.44870
• XLogP3: 4.4
• 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% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(C(=O)O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C
• Isomeric SMILES: C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C