Ceanothic acid

Base Information

• Chemical Name: Ceanothic acid
• CAS No.: 21302-79-4
• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.692
• UNII: 38P86ZU018
• DSSTox Substance ID: DTXSID20943809
• Nikkaji Number: J14.816D
• Wikidata: Q27256803
• Metabolomics Workbench ID: 138844
• ChEMBL ID: CHEMBL491069
• Mol file: 21302-79-4.mol

Synonyms:ceanothic acid

Chemical Property of Ceanothic acid

Chemical Property:

• Vapor Pressure: 2.25E-17mmHg at 25°C
• Melting Point: 356-357°
• Boiling Point: 609°Cat760mmHg
• PKA: 4.46±0.70(Predicted)
• Flash Point: 336.1°C
• PSA: 94.83000
• Density: 1.149g/cm³
• LogP: 6.01010
• XLogP3: 7.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 486.33452456
• Heavy Atom Count: 35
• Complexity: 970

Purity/Quality:

98%min ^*data from raw suppliers

Ceanothicacid >98.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O