4-(diethylamino)butan-1-ol

• ChemBase ID: 10695
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: C(N(CCCCO)CC)C
• Canonical SMILES: OCCCCN(CC)CC
• InChI: InChI=1S/C8H19NO/c1-3-9(4-2)7-5-6-8-10/h10H,3-8H2,1-2H3
• InChIKey: KHYKXDSWXWVQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)butan-1-ol
• IUPAC Traditional name: 4-(diethylamino)butan-1-ol
• Synonyms: 4-(Diethylamino)butanol-1

Database IDs

• CAS Number: 2683-56-9
• MDL Number: MFCD00053355
• PubChem SID: 160974002
• PubChem CID: 75894

CALCULATED PROPERTIES

• Acid pKa: 15.972566
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6709259
• LogD (pH = 7.4): -1.7790359
• Log P: 0.7910058
• Molar Refractivity: 45.2876 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C/ 3mm

Safety Information

• Storage Warning: CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%