ethyl 3-oxo-4-(oxolan-2-yl)butanoate

• ChemBase ID: 243182
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(C(=O)OCC)C(=O)CC1OCCC1
• Canonical SMILES: CCOC(=O)CC(=O)CC1CCCO1
• InChI: InChI=1S/C10H16O4/c1-2-13-10(12)7-8(11)6-9-4-3-5-14-9/h9H,2-7H2,1H3
• InChIKey: JQZYHGAIIKGKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-(oxolan-2-yl)butanoate
• IUPAC Traditional name: ethyl 3-oxo-4-(oxolan-2-yl)butanoate
• Synonyms: ethyl 3-oxo-4-(oxolan-2-yl)butanoate

Database IDs

• MDL Number: MFCD16076937
• PubChem SID: 164299092
• PubChem CID: 61685315

CALCULATED PROPERTIES

• Acid pKa: 10.010183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.262986
• LogD (pH = 7.4): 1.2619357
• Log P: 1.029666
• Molar Refractivity: 50.4206 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%