ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

• ChemBase ID: 257100
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12c(c(oc1CCCC2=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)C(=O)CCC2
• InChI: InChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
• InChIKey: FUFIYZTYLVNRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• Synonyms: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD01044397
• PubChem SID: 164313010
• PubChem CID: 753911

CALCULATED PROPERTIES

• Acid pKa: 15.188729
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9791713
• LogD (pH = 7.4): 1.9791713
• Log P: 1.9791713
• Molar Refractivity: 58.5642 cm^3
• Polarizability: 21.978893 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.436

Product Information

• Purity: 95%