ethyl 3-(oxan-4-yl)-3-oxopropanoate

• ChemBase ID: 812227
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=O)(CC(=O)C1CCOCC1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C1CCOCC1
• InChI: InChI=1S/C10H16O4/c1-2-14-10(12)7-9(11)8-3-5-13-6-4-8/h8H,2-7H2,1H3
• InChIKey: HJFKRDIPKNVADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(oxan-4-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(oxan-4-yl)-3-oxopropanoate
• Synonyms: 3-OXO-3-(TETRAHYDRO-PYRAN-4-YL)-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 856414-68-1

CALCULATED PROPERTIES

• Acid pKa: 10.156133
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92220646
• LogD (pH = 7.4): 0.9214561
• Log P: 0.92221606
• Molar Refractivity: 50.8073 cm^3
• Polarizability: 20.010502 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%