1-(5-methylfuran-2-yl)propan-1-one

• ChemBase ID: 795695
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C(=O)(CC)c1oc(cc1)C
• Canonical SMILES: CCC(=O)c1ccc(o1)C
• InChI: InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3
• InChIKey: BXLPZYAVKVFXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methylfuran-2-yl)propan-1-one
• IUPAC Traditional name: 1-(5-methylfuran-2-yl)propan-1-one
• Synonyms: 1-(5-Methylfuran-2-yl)propan-1-one

Database IDs

• CAS Number: 10599-69-6

CALCULATED PROPERTIES

• Acid pKa: 15.201821
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4912372
• LogD (pH = 7.4): 1.4912372
• Log P: 1.4912372
• Molar Refractivity: 38.6283 cm^3
• Polarizability: 14.547483 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%