3-Hexyne, 2,2-dimethyl-

Base Information

• Chemical Name: 3-Hexyne, 2,2-dimethyl-
• CAS No.: 4911-60-8
• Molecular Formula: C₈H₁₄
• Molecular Weight: 110.199
• DSSTox Substance ID: DTXSID50197696
• Nikkaji Number: J450.728B
• Wikidata: Q83070487
• Mol file: 4911-60-8.mol

Synonyms:2,2-dimethyl-3-hexyne;3-Hexyne, 2,2-dimethyl-;4911-60-8;2,2-dimethylhex-3-yne;2,2-dimethyl-hex-3-yne;DTXSID50197696;XYBFBXTUWDPXLK-UHFFFAOYSA-N;AKOS006272637;FT-0691342;InChI=1/C8H14/c1-5-6-7-8(2,3)4/h5H2,1-4H

Chemical Property of 3-Hexyne, 2,2-dimethyl-

Chemical Property:

• Vapor Pressure: 30mmHg at 25°C
• Melting Point: -86.55°C (estimate)
• Refractive Index: 1.4073 (estimate)
• Boiling Point: 108.7°C at 760 mmHg
• Flash Point: 7.3°C
• PSA: 0.00000
• Density: 0.765g/cm³
• LogP: 2.44590
• Water Solubility.: 79.34mg/L(25 oC)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 110.109550447
• Heavy Atom Count: 8
• Complexity: 112

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

2,2-DIMETHYL-3-HEXYNE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC#CC(C)(C)C

Technology Process of 3-Hexyne, 2,2-dimethyl-

There total 10 articles about 3-Hexyne, 2,2-dimethyl- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

hept-3-yne (2586-89-2) → 2,2-dimethyl-hex-3-yne (4911-60-8) + 2,2-Dimethylhept-3-in (29022-29-5)

Guidance literature:

With tris(2-methyl-2-propoxy)(2,2-dimethylpropylidyne)tungsten(VI); In pentane; at 25 ℃; estimated rate and time of equilibrium (10 min);

DOI:10.1021/ja00403a058

Reference yield:

4-(phenylethynyl)toluene (3287-02-3) → 2,2-dimethyl-hex-3-yne (4911-60-8) + 2,2-Dimethylhept-3-in (29022-29-5)

Guidance literature:

With W(CCMe₃)(O=PEt₂)Cl₃; In tetrahydrofuran; at 60 ℃; estimated rate and time of equilibrium (2 h);

DOI:10.1021/ja00403a058

Reference yield:

hex-3-yne (928-49-4) + dimethyl sulfate (77-78-1) → 2-methyl-3-hexyne (36566-80-0) + 4-methyl-2,3-hexadiene (18913-33-2) + 2,2-dimethyl-hex-3-yne (4911-60-8) + 2,4-dimethyl-2,3-hexadiene (17530-15-3)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction. Further byproducts given. Yields of byproduct given; 1.) Et₂O, hexane, -80 deg C then r.t., 5 d; 2.) Et₂O, hexane, -40 deg C to r.t.;

DOI:10.1016/S0040-4020(01)85287-X

upstream raw materials:

2-Chlor-2-methyl-3-hexin

2-methoxy-2-methyl-hex-3-yne

methylmagnesium bromide

ethyl bromide