ethyl 2-(3-methylbenzoyl)butanoate

• ChemBase ID: 242694
• Molecular Formular: C14H18O3
• Molecular Mass: 234.29092
• Monoisotopic Mass: 234.12559444
• SMILES: C(C(=O)c1cc(ccc1)C)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccc(c1)C)CC
• InChI: InChI=1S/C14H18O3/c1-4-12(14(16)17-5-2)13(15)11-8-6-7-10(3)9-11/h6-9,12H,4-5H2,1-3H3
• InChIKey: QJIDTMZMSSKLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylbenzoyl)butanoate
• IUPAC Traditional name: ethyl 2-(3-methylbenzoyl)butanoate
• Synonyms: ethyl 2-(3-methylbenzoyl)butanoate

Database IDs

• MDL Number: MFCD16502465
• PubChem SID: 164298604
• PubChem CID: 61685649

CALCULATED PROPERTIES

• Acid pKa: 11.844823
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4268
• LogD (pH = 7.4): 3.4267848
• Log P: 3.4268
• Molar Refractivity: 66.5393 cm^3
• Polarizability: 25.797575 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.219

Product Information

• Purity: 95%