5-(dimethylamino)-2-methylpent-3-yn-2-ol

• ChemBase ID: 302277
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: CC(C)(C#CCN(C)C)O
• Canonical SMILES: CN(CC#CC(O)(C)C)C
• InChI: InChI=1S/C8H15NO/c1-8(2,10)6-5-7-9(3)4/h10H,7H2,1-4H3
• InChIKey: VBARYRPUABJYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-methylpent-3-yn-2-ol
• IUPAC Traditional name: 5-(dimethylamino)-2-methylpent-3-yn-2-ol
• Synonyms: 5-Dimethylamino-2-methyl-3-pentyn-2-ol; 5-二甲基氨-2-甲基-3-戊炔-2-醇

Database IDs

• CAS Number: 25400-83-3
• MDL Number: MFCD00041575
• Beilstein Number: 1750347

CALCULATED PROPERTIES

• Acid pKa: 13.825154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7063785
• LogD (pH = 7.4): 0.04489572
• Log P: 0.6710631
• Molar Refractivity: 43.9008 cm^3
• Polarizability: 16.514002 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92°C/1mm
• Refractive Index: 1.4561

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%