1-(3-methylfuran-2-yl)ethan-1-one

• ChemBase ID: 240616
• Molecular Formular: C7H8O2
• Molecular Mass: 124.13722
• Monoisotopic Mass: 124.0524295
• SMILES: c1(c(cco1)C)C(=O)C
• Canonical SMILES: CC(=O)c1occc1C
• InChI: InChI=1S/C7H8O2/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3
• InChIKey: RJBGVAIXGHZIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylfuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-methylfuran-2-yl)ethanone
• Synonyms: 1-(3-methylfuran-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22392181
• PubChem SID: 164296526
• PubChem CID: 12281224

CALCULATED PROPERTIES

• Acid pKa: 14.640022
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1045613
• LogD (pH = 7.4): 1.1045613
• Log P: 1.1045613
• Molar Refractivity: 33.8929 cm^3
• Polarizability: 12.711159 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%