ethyl 2-(4-acetylphenoxy)acetate

• ChemBase ID: 256953
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(COc1ccc(C(=O)C)cc1)OCC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-3-15-12(14)8-16-11-6-4-10(5-7-11)9(2)13/h4-7H,3,8H2,1-2H3
• InChIKey: RVNWZMJGLXVZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-acetylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-acetylphenoxy)acetate
• Synonyms: ethyl (4-acetylphenoxy)acetate; Ethyl (4-acetyl-phenoxy)-acetate

Database IDs

• CAS Number: 51828-69-4
• MDL Number: MFCD02269926
• PubChem SID: 164312863
• PubChem CID: 182681

CALCULATED PROPERTIES

• Acid pKa: 16.264696
• 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: 22.890179 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%; 97%