ethyl 4-oxooxane-3-carboxylate

• ChemBase ID: 289323
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: CCOC(=O)C1COCCC1=O
• Canonical SMILES: CCOC(=O)C1COCCC1=O
• InChI: InChI=1S/C8H12O4/c1-2-12-8(10)6-5-11-4-3-7(6)9/h6H,2-5H2,1H3
• InChIKey: ZUJSLBBFQOCMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxooxane-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxooxane-3-carboxylate
• Synonyms: Ethyl 4-oxotetrahydro-2H-pyran-3-carboxylate

Database IDs

• CAS Number: 141419-94-5; 141419-94-512
• MDL Number: MFCD13190006
• PubChem SID: 180674854
• PubChem CID: 19783095

CALCULATED PROPERTIES

• Acid pKa: 9.572984
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34485745
• LogD (pH = 7.4): 0.342027
• Log P: 0.34489366
• Molar Refractivity: 41.2973 cm^3
• Polarizability: 16.363478 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%