1,3-diethyl 2-benzoylpropanedioate

• ChemBase ID: 40018
• Molecular Formular: C14H16O5
• Molecular Mass: 264.27384
• Monoisotopic Mass: 264.09977361
• SMILES: C(C(=O)c1ccccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C14H16O5/c1-3-18-13(16)11(14(17)19-4-2)12(15)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
• InChIKey: RIQBATDJIKIMBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-benzoylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-benzoylpropanedioate
• Synonyms: Diethyl 2-benzoylmalonate

Database IDs

• CAS Number: 1087-97-4
• MDL Number: MFCD00059381
• PubChem SID: 162044781
• PubChem CID: 569310

CALCULATED PROPERTIES

• Acid pKa: 5.573248
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9001663
• LogD (pH = 7.4): 0.5158615
• Log P: 2.1632047
• Molar Refractivity: 68.132 cm^3
• Polarizability: 26.68451 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 °C; 166°C
• Boiling Point: 144-149°C/0.8m

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%