1,3-di-tert-butyl 2-methylpropanedioate

• ChemBase ID: 797227
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: O(C(=O)C(C(=O)OC(C)(C)C)C)C(C)(C)C
• Canonical SMILES: CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22O4/c1-8(9(13)15-11(2,3)4)10(14)16-12(5,6)7/h8H,1-7H3
• InChIKey: GBWGGPUIWKWJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl 2-methylpropanedioate
• IUPAC Traditional name: 1,3-di-tert-butyl 2-methylpropanedioate
• Synonyms: tert-butyl MethylMalonate

Database IDs

• CAS Number: 42726-73-8

CALCULATED PROPERTIES

• Acid pKa: 12.339048
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6115763
• LogD (pH = 7.4): 2.6115716
• Log P: 2.6115763
• Molar Refractivity: 60.7117 cm^3
• Polarizability: 24.38656 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%