ethyl 2-(3-acetylphenoxy)acetate

• ChemBase ID: 265449
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(C(=O)C)cc(OCC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-3-15-12(14)8-16-11-6-4-5-10(7-11)9(2)13/h4-7H,3,8H2,1-2H3
• InChIKey: ZEEZRIFIGWXBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-acetylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(3-acetylphenoxy)acetate
• Synonyms: ethyl 2-(3-acetylphenoxy)acetate

Database IDs

• MDL Number: MFCD00173975
• PubChem SID: 164321359
• PubChem CID: 2727490

CALCULATED PROPERTIES

• Acid pKa: 15.949316
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3539073
• LogD (pH = 7.4): 1.3539073
• Log P: 1.3539073
• Molar Refractivity: 58.5263 cm^3
• Polarizability: 22.890755 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%