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

• ChemBase ID: 302140
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCOC(=O)C(CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)CC(C)C
• InChI: InChI=1S/C11H20O4/c1-5-14-10(12)9(7-8(3)4)11(13)15-6-2/h8-9H,5-7H2,1-4H3
• InChIKey: OFRFGNSZCYDFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2-methylpropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2-methylpropyl)propanedioate
• Synonyms: Isobutylmalonic acid diethyl ester; Diethyl isobutylmalonate; 异丁基丙二酸二乙酯

Database IDs

• CAS Number: 10203-58-4
• EC Number: 233-504-6
• MDL Number: MFCD00026869
• Beilstein Number: 1103030

CALCULATED PROPERTIES

• Acid pKa: 13.753178
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3934295
• LogD (pH = 7.4): 2.3934293
• Log P: 2.3934295
• Molar Refractivity: 56.3483 cm^3
• Polarizability: 22.553574 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 225°C
• Flash Point: >100°C(212°F)
• Density: 0.970
• Refractive Index: 1.4220

Safety Information

• RTECS: TY1850200
• TSCA Listed: 是

Product Information

• Purity: 98%