ethyl 4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase ID: 119056
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(=O)(c1ccc(cc1)OC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H16O4/c1-3-17-13(15)9-8-12(14)10-4-6-11(16-2)7-5-10/h4-7H,3,8-9H2,1-2H3
• InChIKey: FYUAOZFEVHSJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methoxyphenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 4-(4-methoxyphenyl)-4-oxobutanoate
• Synonyms: ethyl 4-(4-methoxyphenyl)-4-oxobutanoate; Ethyl 4-oxo-4-(4-methoxyphenyl)butyrate; 3-(4-Methoxybenzoyl)propionic acid ethyl ester; Ethyl 3-(4-methoxybenzoyl)propionate; 3-(4-甲氧基苯甲酰)丙酸乙酯

Database IDs

• CAS Number: 15118-67-9
• MDL Number: MFCD00051784
• Beilstein Number: 2120509
• PubChem SID: 162107274
• PubChem CID: 585132

CALCULATED PROPERTIES

• Acid pKa: 13.782813
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7007868
• LogD (pH = 7.4): 1.7007866
• Log P: 1.7007868
• Molar Refractivity: 63.335 cm^3
• Polarizability: 24.725622 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%