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

• ChemBase ID: 119053
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(occc1)CC(=O)CC
• Canonical SMILES: CCC(=O)Cc1ccco1
• InChI: InChI=1S/C8H10O2/c1-2-7(9)6-8-4-3-5-10-8/h3-5H,2,6H2,1H3
• InChIKey: GLDGYLKTISAERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)butan-2-one
• IUPAC Traditional name: 1-(furan-2-yl)butan-2-one
• Synonyms: 1-(furan-2-yl)butan-2-one; 1-(2-furyl)-2-butanone

Database IDs

• CAS Number: 4208-63-3
• MDL Number: MFCD02241731
• PubChem SID: 162107272
• PubChem CID: 546033

CALCULATED PROPERTIES

• Acid pKa: 12.903551
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7014021
• LogD (pH = 7.4): 1.7014008
• Log P: 1.7014021
• Molar Refractivity: 37.9345 cm^3
• Polarizability: 14.632632 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true