3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid

Base Information

• Chemical Name: 3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid
• CAS No.: 3615-05-2
• Molecular Formula: C15H16O5
• Molecular Weight: 276.2845
• Hs Code.: 2932999099
• Wikidata: Q77573394
• Metabolomics Workbench ID: 44220
• ChEMBL ID: CHEMBL489956
• Mol file: 3615-05-2.mol

Synonyms:Ascochytin;ascochytine;CHEMBL489956;SCHEMBL3119425;3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid

Chemical Property of 3-(butan-2-yl)-8-hydroxy-4-methyl-6-oxo-6H-isochromene-7-carboxylic acid

Chemical Property:

• Vapor Pressure: 6.95E-12mmHg at 25°C
• Boiling Point: 495.2°Cat760mmHg
• Flash Point: 187.2°C
• PSA: 87.74000
• Density: 1.33g/cm³
• LogP: 2.97030
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 276.09977361
• Heavy Atom Count: 20
• Complexity: 616

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C

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