ethyl 2-benzoylbutanoate

• ChemBase ID: 244533
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: C(C(=O)c1ccccc1)(C(=O)OCC)CC
• Canonical SMILES: CCC(C(=O)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C13H16O3/c1-3-11(13(15)16-4-2)12(14)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
• InChIKey: NZRZNJONGRRTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzoylbutanoate
• IUPAC Traditional name: ethyl 2-benzoylbutanoate
• Synonyms: ethyl 2-benzoylbutanoate

Database IDs

• MDL Number: MFCD16077033
• PubChem SID: 164300443
• PubChem CID: 319779

CALCULATED PROPERTIES

• Acid pKa: 11.794966
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9133785
• LogD (pH = 7.4): 2.9133613
• Log P: 2.9133787
• Molar Refractivity: 61.4981 cm^3
• Polarizability: 24.033892 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%