ethyl 2-benzoyl-3-methylbutanoate

• ChemBase ID: 244728
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(C(=O)c1ccccc1)(C(=O)OCC)C(C)C
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C14H18O3/c1-4-17-14(16)12(10(2)3)13(15)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
• InChIKey: MYNNDDSZHBOSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzoyl-3-methylbutanoate
• IUPAC Traditional name: ethyl 2-benzoyl-3-methylbutanoate
• Synonyms: ethyl 2-benzoyl-3-methylbutanoate

Database IDs

• MDL Number: MFCD16502452
• PubChem SID: 164300638
• PubChem CID: 254519

CALCULATED PROPERTIES

• Acid pKa: 12.185767
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2003977
• LogD (pH = 7.4): 3.2003908
• Log P: 3.2003977
• Molar Refractivity: 66.0467 cm^3
• Polarizability: 25.874533 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.119

Product Information

• Purity: 95%