ethyl 5-acetyl-2-ethoxybenzoate

• ChemBase ID: 302407
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: CCOc1ccc(cc1C(=O)OCC)C(=O)C
• Canonical SMILES: CCOC(=O)c1cc(ccc1OCC)C(=O)C
• InChI: InChI=1S/C13H16O4/c1-4-16-12-7-6-10(9(3)14)8-11(12)13(15)17-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: YXLALZDDWWTPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-acetyl-2-ethoxybenzoate
• IUPAC Traditional name: ethyl 5-acetyl-2-ethoxybenzoate
• Synonyms: 4-Ethoxy-3-ethoxycarbonyl acetophenone; Ethyl 5-acetyl-2-ethoxybenzoate; 5-乙酰基-2-乙氧基苯甲酸乙酯

Database IDs

• CAS Number: 216143-90-7
• EC Number: 000-000-0
• MDL Number: MFCD01075665

CALCULATED PROPERTIES

• Acid pKa: 16.036026
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0903149
• LogD (pH = 7.4): 2.0903149
• Log P: 2.0903149
• Molar Refractivity: 64.4465 cm^3
• Polarizability: 24.698994 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%