ethyl 4-(benzyloxy)-3-oxobutanoate

• ChemBase ID: 243147
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)OCC)C(=O)COCc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)COCc1ccccc1
• InChI: InChI=1S/C13H16O4/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
• InChIKey: DXUTWLTWGKEWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(benzyloxy)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(benzyloxy)-3-oxobutanoate
• Synonyms: ethyl 4-(benzyloxy)-3-oxobutanoate

Database IDs

• CAS Number: 67354-34-1
• MDL Number: MFCD19388798
• PubChem SID: 164299057
• PubChem CID: 9813448

CALCULATED PROPERTIES

• Acid pKa: 9.93283
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0515459
• LogD (pH = 7.4): 2.0502918
• Log P: 2.0515618
• Molar Refractivity: 63.1226 cm^3
• Polarizability: 24.758064 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.947

Product Information

• Purity: 95%; 95+%; 98%