1-aminobutan-2-one

• ChemBase ID: 292636
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CCC(=O)CN
• Canonical SMILES: CCC(=O)CN
• InChI: InChI=1S/C4H9NO/c1-2-4(6)3-5/h2-3,5H2,1H3
• InChIKey: QCWWEZIJUCPALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminobutan-2-one
• IUPAC Traditional name: 1-aminobutan-2-one
• Synonyms: 1-Aminobutan-2-one

Database IDs

• CAS Number: 77369-28-9
• PubChem SID: 180678167
• PubChem CID: 11607913

CALCULATED PROPERTIES

• Acid pKa: 17.189936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3749588
• LogD (pH = 7.4): -0.6870469
• Log P: -0.11731419
• Molar Refractivity: 24.1814 cm^3
• Polarizability: 9.696614 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%