Bergamottin

Base Information

• Chemical Name: Bergamottin
• CAS No.: 482-46-2
• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.403
• European Community (EC) Number: 639-137-1,866-344-6
• NSC Number: 710599
• UNII: JMU611YFRB
• DSSTox Substance ID: DTXSID50897528
• Nikkaji Number: J15.428H
• Wikipedia: Bergamottin
• Wikidata: Q568006
• Pharos Ligand ID: GQCUMLS1W6LD
• Metabolomics Workbench ID: 73977
• ChEMBL ID: CHEMBL1078442
• Mol file: 482-46-2.mol

Synonyms:5-geranoxypsoralen;8-geranyloxypsoralen;bergamottin

Chemical Property of Bergamottin

Chemical Property:

• Boiling Point: 503.7±50.0 °C(Predicted)
• PSA: 52.58000
• Density: 1.153±0.06 g/cm3(Predicted)
• LogP: 5.61070
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 338.15180918
• Heavy Atom Count: 25
• Complexity: 570

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
• Isomeric SMILES: CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C