4,4-dimethylpent-2-yne

• ChemBase ID: 302181
• Molecular Formular: C7H12
• Molecular Mass: 96.17018
• Monoisotopic Mass: 96.09390038
• SMILES: CC#CC(C)(C)C
• Canonical SMILES: CC#CC(C)(C)C
• InChI: InChI=1S/C7H12/c1-5-6-7(2,3)4/h1-4H3
• InChIKey: FOALCTWKQSWRST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpent-2-yne
• IUPAC Traditional name: 4,4-dimethylpent-2-yne
• Synonyms: tert-Butyl methyl acetylene; 4,4-Dimethyl-2-pentyne; 4,4-二甲基-2-戊炔

Database IDs

• CAS Number: 999-78-0
• MDL Number: MFCD00041613
• Beilstein Number: 1733540

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8583422
• LogD (pH = 7.4): 2.8583422
• Log P: 2.8583422
• Molar Refractivity: 33.1923 cm^3
• Polarizability: 12.564783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C
• Flash Point: -10°C(14°F)
• Density: 0.718
• Refractive Index: 1.4085

Safety Information

• European Hazard Symbols: Flammable (F); X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-65
• Safety Statements: 9-16-33-62
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H225-H304
• GHS Precautionary statements: P210-P243-P301+P330+P331-P315-P403

Product Information

• Purity: 97+%

REFERENCES

• Pd-catalyzed coupling of acetylenes with iodoaromatic compounds with in situ cyclization has been employed as a route to various heterocycles. Several examples were reported with this alkyne in which a substituted oxygen heterocycle was obtained with good regioselectivity from o-iodo phenols, o-iodo benzyl alcohols or o-iodobenzoic acid derivatives: J. Org. Chem., 60, 3270 (1995):
  
• For similar reactions, see 2-Iodoaniline, A13059, 2-Iodobenzoic acid, A10563 and 2-Iodophenol, A13599.