2-[butyl(methyl)amino]ethan-1-ol

• ChemBase ID: 297464
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: CCCCN(C)CCO
• Canonical SMILES: CCCCN(CCO)C
• InChI: InChI=1S/C7H17NO/c1-3-4-5-8(2)6-7-9/h9H,3-7H2,1-2H3
• InChIKey: YSNMZQFDMNKNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[butyl(methyl)amino]ethanol
• Synonyms: N-n-Butyl-N-methylethanolamine; N-正丁基-N-甲基乙醇胺

Database IDs

• CAS Number: 2893-48-3
• MDL Number: MFCD00083006
• PubChem SID: 180682995
• PubChem CID: 237041

CALCULATED PROPERTIES

• Acid pKa: 15.59384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.553111
• LogD (pH = 7.4): -1.2442689
• Log P: 0.82396644
• Molar Refractivity: 40.154 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187°C
• Flash Point: 57°C(135°F)
• Density: 0.88

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2733
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H314-H318-H226
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 96%