ethyl 4-(3-oxopropyl)benzoate

• ChemBase ID: 800283
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: c1(C(=O)OCC)ccc(cc1)CCC=O
• Canonical SMILES: O=CCCc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C12H14O3/c1-2-15-12(14)11-7-5-10(6-8-11)4-3-9-13/h5-9H,2-4H2,1H3
• InChIKey: XDGGHWSPLSWRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-oxopropyl)benzoate
• IUPAC Traditional name: ethyl 4-(3-oxopropyl)benzoate
• Synonyms: 4-(3-Oxo-propyl)-benzoic acid ethyl ester

Database IDs

• CAS Number: 151864-81-2

CALCULATED PROPERTIES

• Acid pKa: 17.122663
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2572315
• LogD (pH = 7.4): 2.2572315
• Log P: 2.2572315
• Molar Refractivity: 57.8151 cm^3
• Polarizability: 22.184313 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%