3,4-Dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methyl-1-oxopent-3-enyl)-2-(2-methyl-1-oxopropyl)cyclopent-2-en-1-one

Base Information

• Chemical Name: 3,4-Dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methyl-1-oxopent-3-enyl)-2-(2-methyl-1-oxopropyl)cyclopent-2-en-1-one
• CAS No.: 25269-20-9
• Deprecated CAS: 510-16-7,17812-72-5
• Molecular Formula: C20H28 O5
• Molecular Weight: 348.4333
• European Community (EC) Number: 246-780-8
• DSSTox Substance ID: DTXSID40948114
• Nikkaji Number: J236.112D
• Mol file: 25269-20-9.mol

Synonyms:cis-isocohumulone;isocohumulone

Chemical Property of 3,4-Dihydroxy-5-(3-methylbut-2-enyl)-4-(4-methyl-1-oxopent-3-enyl)-2-(2-methyl-1-oxopropyl)cyclopent-2-en-1-one

Chemical Property:

• Vapor Pressure: 5.42E-13mmHg at 25°C
• Boiling Point: 520.1°Cat760mmHg
• PKA: 2.76±0.58(Predicted)
• Flash Point: 282.4°C
• PSA: 91.67000
• Density: 1.15g/cm³
• LogP: 3.23530
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 348.19367399
• Heavy Atom Count: 25
• Complexity: 670

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O

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