ethyl 3-(4-acetylphenoxy)propanoate

• ChemBase ID: 265354
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(CCOc1ccc(C(=O)C)cc1)OCC
• Canonical SMILES: CCOC(=O)CCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H16O4/c1-3-16-13(15)8-9-17-12-6-4-11(5-7-12)10(2)14/h4-7H,3,8-9H2,1-2H3
• InChIKey: AXGQWJIXCXLVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-acetylphenoxy)propanoate
• IUPAC Traditional name: ethyl 3-(4-acetylphenoxy)propanoate
• Synonyms: ethyl 3-(4-acetylphenoxy)propanoate

Database IDs

• MDL Number: MFCD11651560
• PubChem SID: 164321264
• PubChem CID: 19745460

CALCULATED PROPERTIES

• Acid pKa: 16.275433
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5909201
• LogD (pH = 7.4): 1.5909201
• Log P: 1.5909201
• Molar Refractivity: 63.2257 cm^3
• Polarizability: 24.725645 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%