4-(furan-2-yl)butan-2-one

• ChemBase ID: 34425
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(occc1)CCC(=O)C
• Canonical SMILES: CC(=O)CCc1ccco1
• InChI: InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3
• InChIKey: GGJUJWSDTDBTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)butan-2-one
• IUPAC Traditional name: 2-butanone, 4-(2-furanyl)-
• Synonyms: 4-(2-Furyl)butan-2-one; 4-(furan-2-yl)butan-2-one

Database IDs

• CAS Number: 699-17-2
• MDL Number: MFCD00456098
• PubChem SID: 160997732
• PubChem CID: 12780

CALCULATED PROPERTIES

• Acid pKa: 19.021393
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2895275
• LogD (pH = 7.4): 1.2895275
• Log P: 1.2895275
• Molar Refractivity: 38.0626 cm^3
• Polarizability: 14.633388 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.065

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%