2-Butyryl-3-hydroxy-5-(tetrahydrothiopyran-3-yl)cyclohex-2-en-1-one

Base Information

• Chemical Name: 2-Butyryl-3-hydroxy-5-(tetrahydrothiopyran-3-yl)cyclohex-2-en-1-one
• CAS No.: 94723-86-1
• Molecular Formula: C15H22O3S
• Molecular Weight: 282.39800
• European Community (EC) Number: 425-150-8,687-557-9
• DSSTox Substance ID: DTXSID601029411

Synonyms:94723-86-1;2-butanoyl-3-hydroxy-5-(thian-3-yl)cyclohex-2-en-1-one;SCHEMBL8380177;CSALAITYIGZHHH-UHFFFAOYSA-N;DTXSID601029411;2-butyryl-3-hydroxy-5-(tetrahydrothiopyran-3-yl)cyclohex-2-en-1-one;NS00077715;2-butyryl-3-hydroxy-5-(tetrahydrothiopyran-3-yl)-cyclohex-2-en-1-one

Chemical Property of 2-Butyryl-3-hydroxy-5-(tetrahydrothiopyran-3-yl)cyclohex-2-en-1-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 460.0±45.0 °C(Predicted)
• PKA: 3.52±0.25(Predicted)
• PSA: 79.67000
• Density: 1.211±0.06 g/cm3(Predicted)
• LogP: 3.29000
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.12896573
• Heavy Atom Count: 19
• Complexity: 380

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)O

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