4-(dimethylamino)butanal

• ChemBase ID: 797769
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C(=O)CCCN(C)C
• Canonical SMILES: O=CCCCN(C)C
• InChI: InChI=1S/C6H13NO/c1-7(2)5-3-4-6-8/h6H,3-5H2,1-2H3
• InChIKey: MWVVYUVMPBNOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)butanal
• IUPAC Traditional name: 4-(dimethylamino)butanal
• Synonyms: 4-Dimethylamino-butyraldehyde

Database IDs

• CAS Number: 104459-70-3

CALCULATED PROPERTIES

• Acid pKa: 16.988894
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1895905
• LogD (pH = 7.4): -1.6197475
• Log P: 0.035210464
• Molar Refractivity: 34.6017 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%