ethyl 5-acetyl-2-methylfuran-3-carboxylate

• ChemBase ID: 311286
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(oc1C)C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(oc1C)C(=O)C
• InChI: InChI=1S/C10H12O4/c1-4-13-10(12)8-5-9(6(2)11)14-7(8)3/h5H,4H2,1-3H3
• InChIKey: ANOCIKNIQRBSKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-methylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-acetyl-2-methylfuran-3-carboxylate
• Synonyms: ethyl 5-acetyl-2-methyl-3-furoate

Database IDs

• CAS Number: 19615-50-0
• MDL Number: MFCD00463171

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1509862
• LogD (pH = 7.4): 1.1509862
• Log P: 1.1509862
• Molar Refractivity: 50.7753 cm^3
• Polarizability: 19.039864 Å^3
• Polar Surface Area: 56.51 Å^2