1-Hexyne

Base Information

• Chemical Name: 1-Hexyne
• CAS No.: 693-02-7
• Deprecated CAS: 1401716-56-0,2091738-90-6
• Molecular Formula: C6H10
• Molecular Weight: 82.1454
• Hs Code.: 29012980
• European Community (EC) Number: 211-736-9
• NSC Number: 9709
• UNII: 5FZF2F38F5
• DSSTox Substance ID: DTXSID30870753
• Nikkaji Number: J6.933G
• Wikipedia: 1-Hexyne
• Wikidata: Q161638
• Mol file: 693-02-7.mol

Synonyms:1-HEXYNE;Hex-1-yne;693-02-7;n-Butylacetylene;Butylacetylene;HEXYNE;n-hexyne;NSC 9709;EINECS 211-736-9;UNII-5FZF2F38F5;5FZF2F38F5;NSC-9709;26856-30-4;28827-85-2;MFCD00009504;1-hexyn;1-Hexyne, 97%;CH3(CH2)3C#CH;AMY1242;DTXSID30870753;NSC9709;CHEBI:176793;STR03772;AKOS015836212;LS-75744;FT-0607892;H0140;EN300-86060;A836420;Q161638;J-802033;F0001-1799

Chemical Property of 1-Hexyne

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 135mmHg at 25°C
• Melting Point: -132 °C
• Refractive Index: 1.3980 - 1.4000
• Boiling Point: 71.424 °C at 760 mmHg
• Flash Point: −6 °F
• PSA: 0.00000
• Density: 0.738 g/cm³
• LogP: 1.80980
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 82.078250319
• Heavy Atom Count: 6
• Complexity: 53.7

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Hazard Codes: F:Flammable;;
• Statements: R11:; R36/37/38:; R65:
• Safety Statements: S16:; S26:; S33:; S36:; S62:; S9:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatics, Unsaturated
• Canonical SMILES: CCCCC#C

Technology Process of 1-Hexyne

There total 86 articles about 1-Hexyne 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: 99.0%

n-butylethynylmagnesium chloride (58177-69-8) → hex-1-yne (693-02-7)

Guidance literature:

With oxygen; In tetrahydrofuran; at 20 ℃; for 0.75h;

DOI:10.1021/ja075417k

Reference yield: 96.0%

1,2-dibromohexane (624-20-4) → hex-1-yne (693-02-7)

Guidance literature:

With 18-crown-6 ether; potassium tert-butylate; In Petroleum ether; at 60 ℃; for 2h; Yields of byproduct given; without <18>krone-6;

Reference yield: 73.0%

C9H18B(1-)*Li(1+) (121826-88-8) → 2-Methyl-2-heptanol (625-25-2) + n-pentyl methyl ketone (110-43-0) + hex-1-yne (693-02-7)

Guidance literature:

With sodium hydroxide; methanesulfonic acid; dihydrogen peroxide; Yield given. Multistep reaction; 1.) Et₂O, -78 deg C, warming to 25 deg C, 2h;

DOI:10.1016/S0040-4039(00)80450-5

upstream raw materials:

1-bromo-butane

sodium acetylide

1-iodo-butane

butyl para-toluenesulfonate

Downstream raw materials:

N,N-diethylhept-2-yn-1-amine

hexanal

2,4-octanedione

octadec-5-yne

Refernces

• 1、 Midland,M.M. et al.. "-". . p. 731 - 732. Retrieved 1974.
• 2、 H?rling, Stephan M.,Fener, Benjamin E.,Krieck, Sven,G?rls, Helmar,Westerhausen, Matthias. "Potassium Dimesitylphosphinite Catalyzed Intermolecular Hydrophosphorylation of Alkynes". . p. 4380 - 4386. Retrieved 2018.
• 3、 Qiu, Sheng-Qi,Ahmad, Tanveer,Xu, Yun-He,Loh, Teck-Peng. "Palladium-Catalyzed Cascade Intramolecular Cyclization and Allylation of Enynoates with Allylic Alcohols". . p. 6729 - 6736. Retrieved 2019/06/14.