ethyl 2-(3-methoxybenzoyl)butanoate

• ChemBase ID: 243230
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: C(C(=O)c1cc(OC)ccc1)(C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)C(C(=O)c1cccc(c1)OC)CC
• InChI: InChI=1S/C14H18O4/c1-4-12(14(16)18-5-2)13(15)10-7-6-8-11(9-10)17-3/h6-9,12H,4-5H2,1-3H3
• InChIKey: AHACBSHOBOWKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16502366
• PubChem SID: 164299140
• PubChem CID: 61685602

CALCULATED PROPERTIES

• Acid pKa: 11.544595
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.755707
• LogD (pH = 7.4): 2.7556765
• Log P: 2.7557075
• Molar Refractivity: 67.9613 cm^3
• Polarizability: 26.56195 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.94

Product Information

• Purity: 95%