ethyl 2-(4-acetylphenyl)acetate

• ChemBase ID: 257293
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C(=O)(Cc1ccc(C(=O)C)cc1)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H14O3/c1-3-15-12(14)8-10-4-6-11(7-5-10)9(2)13/h4-7H,3,8H2,1-2H3
• InChIKey: UYKWAZSTKGYKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-acetylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-acetylphenyl)acetate
• Synonyms: ethyl (4-acetylphenyl)acetate

Database IDs

• CAS Number: 1528-42-3
• MDL Number: MFCD10698673
• PubChem SID: 164313203
• PubChem CID: 73716

CALCULATED PROPERTIES

• Acid pKa: 16.088858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6713437
• LogD (pH = 7.4): 1.6713437
• Log P: 1.6713437
• Molar Refractivity: 57.2861 cm^3
• Polarizability: 22.19099 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%