1,3-diethyl 2-(2-methylpropanoyl)propanedioate

• ChemBase ID: 10699
• Molecular Formular: C11H18O5
• Molecular Mass: 230.25762
• Monoisotopic Mass: 230.11542368
• SMILES: C(=O)(C(C(=O)OCC)C(=O)C(C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C(C)C)C(=O)OCC
• InChI: InChI=1S/C11H18O5/c1-5-15-10(13)8(9(12)7(3)4)11(14)16-6-2/h7-8H,5-6H2,1-4H3
• InChIKey: CBFJLYQEACAOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-methylpropanoyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-methylpropanoyl)propanedioate
• Synonyms: Diethyl isobutyroylmalonate

Database IDs

• CAS Number: 21633-78-3
• MDL Number: MFCD00048557
• PubChem SID: 160974006
• PubChem CID: 300036

CALCULATED PROPERTIES

• Acid pKa: 4.7389364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6377797
• LogD (pH = 7.4): 0.45389426
• Log P: 1.9821132
• Molar Refractivity: 57.0674 cm^3
• Polarizability: 22.68059 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/ 4mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%