butyl 2-oxopropanoate

• ChemBase ID: 287118
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCCCOC(=O)C(=O)C
• Canonical SMILES: CCCCOC(=O)C(=O)C
• InChI: InChI=1S/C7H12O3/c1-3-4-5-10-7(9)6(2)8/h3-5H2,1-2H3
• InChIKey: ZAZUOXBHFXAWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-oxopropanoate
• IUPAC Traditional name: butyl 2-oxopropanoate
• Synonyms: Butyl 2-oxopropanoate

Database IDs

• CAS Number: 20279-44-1
• MDL Number: MFCD03265385
• PubChem SID: 180672649
• PubChem CID: 523883

CALCULATED PROPERTIES

• Acid pKa: 16.90184
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7690004
• LogD (pH = 7.4): 1.7690004
• Log P: 1.7690004
• Molar Refractivity: 36.6324 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%