N-(3-oxobutan-2-yl)acetamide

• ChemBase ID: 52242
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CC(=O)C(C)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)C)C
• InChI: InChI=1S/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9)
• InChIKey: IRVPUNRJDRXQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxobutan-2-yl)acetamide
• IUPAC Traditional name: N-(3-oxobutan-2-yl)acetamide
• Synonyms: 3-Acetamido-2-butanone; N-(1-methyl-2-oxopropyl)acetamide; N-(1-Methyl-2-oxo-propyl)-acetamide

Database IDs

• CAS Number: 6628-81-5
• MDL Number: MFCD00014991
• PubChem SID: 162057005
• PubChem CID: 97923

CALCULATED PROPERTIES

• Acid pKa: 13.4881525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43023923
• LogD (pH = 7.4): -0.4302395
• Log P: -0.4302392
• Molar Refractivity: 33.4922 cm^3
• Polarizability: 13.094803 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 102-106°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%