1-(5-ethylfuran-2-yl)ethan-1-one

• ChemBase ID: 236197
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(oc(cc1)CC)C(=O)C
• Canonical SMILES: CCc1ccc(o1)C(=O)C
• InChI: InChI=1S/C8H10O2/c1-3-7-4-5-8(10-7)6(2)9/h4-5H,3H2,1-2H3
• InChIKey: XTEXFYLWOKPGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-ethylfuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-ethylfuran-2-yl)ethanone
• Synonyms: 1-(5-ethylfuran-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00129682
• PubChem SID: 164292107
• PubChem CID: 273065

CALCULATED PROPERTIES

• Acid pKa: 14.598609
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3132237
• LogD (pH = 7.4): 1.3132237
• Log P: 1.3132237
• Molar Refractivity: 38.5254 cm^3
• Polarizability: 14.547024 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%