3-aminobutan-2-one

• ChemBase ID: 263572
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C(=O)(C(N)C)C
• Canonical SMILES: CC(=O)C(N)C
• InChI: InChI=1S/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3
• InChIKey: OLYWGXUJESDUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobutan-2-one
• IUPAC Traditional name: 3-aminobutan-2-one
• Synonyms: 3-aminobutan-2-one

Database IDs

• MDL Number: MFCD19300622
• PubChem SID: 164319482
• PubChem CID: 4472117

CALCULATED PROPERTIES

• Acid pKa: 17.575077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7069895
• LogD (pH = 7.4): -1.0183516
• Log P: -0.2490858
• Molar Refractivity: 24.0484 cm^3
• Polarizability: 9.696614 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%