1,3-diethyl 2-(butan-2-yl)propanedioate

• ChemBase ID: 108334
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: CCOC(=O)C(C(C)CC)C(=O)OCC
• Canonical SMILES: CCC(C(C(=O)OCC)C(=O)OCC)C
• InChI: InChI=1S/C11H20O4/c1-5-8(4)9(10(12)14-6-2)11(13)15-7-3/h8-9H,5-7H2,1-4H3
• InChIKey: MIIZSUOEOUHAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(butan-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(sec-butyl)propanedioate
• Synonyms: sec-Butylmalonic acid diethyl ester; Diethyl sec-butylmalonate; DIETHYL sec-BUTYLMALONATE; Diethyl 2-(sec-butyl)malonate; 仲丁基丙二酸二乙酯

Database IDs

• CAS Number: 83-27-2
• EC Number: 201-463-3
• MDL Number: MFCD00015194
• Beilstein Number: 1709561
• PubChem SID: 162095627
• PubChem CID: 78940

CALCULATED PROPERTIES

• Acid pKa: 15.028508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3934295
• LogD (pH = 7.4): 2.3934295
• 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: 110-114°C/18mm
• Density: 0.980

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 05206949

MP Biomedicals Rare Chemical collection