2-oxobut-3-en-1-yl acetate

• ChemBase ID: 159043
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(C(=O)C=C)OC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)C=C
• InChI: InChI=1S/C6H8O3/c1-3-6(8)4-9-5(2)7/h3H,1,4H2,2H3
• InChIKey: GZNCCNHJQSRXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxobut-3-en-1-yl acetate
• IUPAC Traditional name: 2-oxobut-3-en-1-yl acetate
• Synonyms: Vinyl Acetoxymethyl Ketone; 1-(Acetyloxy)-3-buten-2-one; Acetoxymethyl Vinyl Ketone

Database IDs

• CAS Number: 38982-28-4
• PubChem SID: 162253178
• PubChem CID: 3574547

CALCULATED PROPERTIES

• Acid pKa: 17.735062
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48645017
• LogD (pH = 7.4): 0.48645017
• Log P: 0.48645017
• Molar Refractivity: 31.6962 cm^3
• Polarizability: 12.425715 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Amber Vial, -86?C Freezer, Under Inert Atmosphere

Product Information

• Purity: 98%

REFERENCES

• Zingel, V., et al.: Eur. J. Med. Chem., 25, 673 (1990)
• Sabourin, P., et al.: Carcinogenesis, 13, 1633 (1990)