ethyl 3-oxo-3-(oxolan-2-yl)propanoate

• ChemBase ID: 308584
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(C(=O)C1OCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCO1
• InChI: InChI=1S/C9H14O4/c1-2-12-9(11)6-7(10)8-4-3-5-13-8/h8H,2-6H2,1H3
• InChIKey: DVSIOGDCWXTPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(oxolan-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(oxolan-2-yl)propanoate
• Synonyms: ETHYL-2-TETRAHYDROFURFUROYL-ACETATE; ethyl 3-oxo-3-(tetrahydro-2-furanyl)propanoate

Database IDs

• CAS Number: 887411-85-0
• MDL Number: MFCD06410652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.94481874
• LogD (pH = 7.4): 0.94295865
• Log P: 0.94484246
• Molar Refractivity: 45.7963 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Acid pKa: 9.761316
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%