(but-2-yn-1-yl)diethylamine

• ChemBase ID: 302239
• Molecular Formular: C8H15N
• Molecular Mass: 125.2114
• Monoisotopic Mass: 125.12044949
• SMILES: CCN(CC)CC#CC
• Canonical SMILES: CCN(CC#CC)CC
• InChI: InChI=1S/C8H15N/c1-4-7-8-9(5-2)6-3/h5-6,8H2,1-3H3
• InChIKey: GZDWCJZYZWTVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-yn-1-yl)diethylamine
• IUPAC Traditional name: but-2-yn-1-yldiethylamine
• Synonyms: 1-Diethylamino-2-butyne; 1-二乙基氨基-2-丁炔

Database IDs

• CAS Number: 6323-82-6
• MDL Number: MFCD00000951
• Beilstein Number: 1743326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1770339
• LogD (pH = 7.4): 0.46175608
• Log P: 1.9682986
• Molar Refractivity: 42.5663 cm^3
• Polarizability: 15.92703 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153°C
• Density: 0.807
• Refractive Index: 1.4440

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2733
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H314-H318-H226
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98+%