ethyl 4-oxobut-2-enoate

• ChemBase ID: 795801
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(=O)(C=CC=O)OCC
• Canonical SMILES: CCOC(=O)C=CC=O
• InChI: InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3
• InChIKey: SDGAEBKMHIPSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxobut-2-enoate
• IUPAC Traditional name: ethyl 4-oxobut-2-enoate
• Synonyms: Ethyl 4-oxobut-2-enoate

Database IDs

• CAS Number: 2960-66-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53650475
• LogD (pH = 7.4): 0.53650475
• Log P: 0.53650475
• Molar Refractivity: 33.1993 cm^3
• Polarizability: 12.425715 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%