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

• ChemBase ID: 243296
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(C(=O)C1COCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCOC1
• InChI: InChI=1S/C9H14O4/c1-2-13-9(11)5-8(10)7-3-4-12-6-7/h7H,2-6H2,1H3
• InChIKey: ZBXPERMBEFSQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 324570-25-4
• MDL Number: MFCD07779221
• PubChem SID: 164299206
• PubChem CID: 22831881

CALCULATED PROPERTIES

• Acid pKa: 10.396238
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8668827
• LogD (pH = 7.4): 0.8664506
• Log P: 0.6335549
• Molar Refractivity: 46.0523 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%