tert-butyl 2,3-dioxobutanoate

• ChemBase ID: 798237
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=O)(C(=O)C(=O)C)OC(C)(C)C
• Canonical SMILES: CC(=O)C(=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H12O4/c1-5(9)6(10)7(11)12-8(2,3)4/h1-4H3
• InChIKey: LRUWQFVUXMRECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3-dioxobutanoate
• IUPAC Traditional name: tert-butyl 2,3-dioxobutanoate
• Synonyms: 2,3-DIOXO-BUTYRIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 31108-35-7

CALCULATED PROPERTIES

• Acid pKa: 14.788692
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7882806
• LogD (pH = 7.4): 1.7882806
• Log P: 1.7882806
• Molar Refractivity: 41.9104 cm^3
• Polarizability: 16.464851 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%