methyl 4-acetyl-5-methylfuran-2-carboxylate

• ChemBase ID: 310785
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1(cc(oc1C)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1oc(c(c1)C(=O)C)C
• InChI: InChI=1S/C9H10O4/c1-5(10)7-4-8(9(11)12-3)13-6(7)2/h4H,1-3H3
• InChIKey: NWZJIFQWVPVKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetyl-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-acetyl-5-methylfuran-2-carboxylate
• Synonyms: methyl 4-acetyl-5-methyl-2-furoate

Database IDs

• CAS Number: 29172-10-9
• MDL Number: MFCD00463178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79417825
• LogD (pH = 7.4): 0.79417825
• Log P: 0.79417825
• Molar Refractivity: 46.0267 cm^3
• Polarizability: 17.216875 Å^3
• Polar Surface Area: 56.51 Å^2