Encelin

Base Information

• Chemical Name: Encelin
• CAS No.: 15569-50-3
• Molecular Formula: C15H16 O3
• Molecular Weight: 244.29
• Nikkaji Number: J15.565I
• Wikidata: Q27106481
• Pharos Ligand ID: 98QQ9VHWW5PA
• Metabolomics Workbench ID: 67890
• ChEMBL ID: CHEMBL512400
• Mol file: 15569-50-3.mol

Synonyms:encelin

Chemical Property of Encelin

Chemical Property:

• Vapor Pressure: 1.09E-07mmHg at 25°C
• Boiling Point: 432.6°Cat760mmHg
• Flash Point: 194.5°C
• PSA: 43.37000
• Density: 1.18g/cm³
• LogP: 2.19560
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 244.109944368
• Heavy Atom Count: 18
• Complexity: 514

Purity/Quality:

98.5% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC3C(CC1C(=C)C(=O)C=C2)C(=C)C(=O)O3
• Isomeric SMILES: C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)C(=O)C=C2)C(=C)C(=O)O3