dibutyl(prop-2-yn-1-yl)amine

• ChemBase ID: 302209
• Molecular Formular: C11H21N
• Molecular Mass: 167.29114
• Monoisotopic Mass: 167.16739968
• SMILES: CCCCN(CCCC)CC#C
• Canonical SMILES: CCCCN(CC#C)CCCC
• InChI: InChI=1S/C11H21N/c1-4-7-10-12(9-6-3)11-8-5-2/h3H,4-5,7-11H2,1-2H3
• InChIKey: XTEBRELWTGWYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl(prop-2-yn-1-yl)amine
• IUPAC Traditional name: dibutyl(prop-2-yn-1-yl)amine
• Synonyms: N,N-Di-n-butylpropargylamine; 3-(Di-n-butylamino)-1-propyne; 3-二正丁基氨基-1-丙炔

Database IDs

• CAS Number: 6336-58-9
• MDL Number: MFCD00041673
• Beilstein Number: 1752173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.29737008
• LogD (pH = 7.4): 1.0479901
• Log P: 3.0660505
• Molar Refractivity: 55.3155 cm^3
• Polarizability: 21.467937 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-89°C/19mm
• Refractive Index: 1.4400

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%