ethyl 4-(4-methylphenoxy)-3-oxobutanoate

• ChemBase ID: 306529
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)OCC)C(=O)COc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)CC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C13H16O4/c1-3-16-13(15)8-11(14)9-17-12-6-4-10(2)5-7-12/h4-7H,3,8-9H2,1-2H3
• InChIKey: PBWPSCVENUICHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65910-98-7
• MDL Number: MFCD20502455

CALCULATED PROPERTIES

• Log P: 2.5315351
• Molar Refractivity: 63.0599 cm^3
• Polarizability: 24.67161 Å^3
• Polar Surface Area: 52.6 Å^2
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7648501
• LogD (pH = 7.4): 2.7634058