3-oxocyclohex-1-en-1-yl acetate

• ChemBase ID: 797346
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: O(C(=O)C)C1=CC(=O)CCC1
• Canonical SMILES: CC(=O)OC1=CC(=O)CCC1
• InChI: InChI=1S/C8H10O3/c1-6(9)11-8-4-2-3-7(10)5-8/h5H,2-4H2,1H3
• InChIKey: WCOGDENGOYPPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxocyclohex-1-en-1-yl acetate
• IUPAC Traditional name: 3-oxocyclohex-1-en-1-yl acetate
• Synonyms: 3-Oxocyclohex-1-en-1-yl acetate

Database IDs

• CAS Number: 57918-73-7

CALCULATED PROPERTIES

• Acid pKa: 16.846449
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5700897
• LogD (pH = 7.4): 0.5700897
• Log P: 0.5700897
• Molar Refractivity: 40.5385 cm^3
• Polarizability: 15.368902 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%