Palbinone

Base Information

• Chemical Name: Palbinone
• CAS No.: 139954-00-0
• Molecular Formula: C22H30 O4
• Molecular Weight: 358.47
• UNII: TXG6F287LT
• Wikidata: Q27137926
• Metabolomics Workbench ID: 143086
• ChEMBL ID: CHEMBL575924
• Mol file: 139954-00-0.mol

Synonyms:palbinone

Chemical Property of Palbinone

Chemical Property:

• Vapor Pressure: 1.81E-12mmHg at 25°C
• Boiling Point: 508.5°Cat760mmHg
• PKA: 6.72±0.70(Predicted)
• Flash Point: 275.4°C
• PSA: 74.60000
• Density: 1.22g/cm³
• LogP: 3.74610
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 358.21440943
• Heavy Atom Count: 26
• Complexity: 775

Purity/Quality:

99%+, ^*data from raw suppliers

Palbinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C2CCC3(C(C2(CCC1O)C)C=CC4=C(C(=O)C(=O)C43C)O)C)C
• Isomeric SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O