5-Hexynoic acid

Base Information

• Chemical Name: 5-Hexynoic acid
• CAS No.: 53293-00-8
• Molecular Formula: C6H8O2
• Molecular Weight: 112.128
• Hs Code.: 29161900
• European Community (EC) Number: 610-982-8
• DSSTox Substance ID: DTXSID60201415
• Nikkaji Number: J110.916B
• Wikidata: Q27140592
• Metabolomics Workbench ID: 910
• ChEMBL ID: CHEMBL1525859
• Mol file: 53293-00-8.mol

Synonyms:5-Hexynoic acid;hex-5-ynoic acid;53293-00-8;4-Ethynylbutyric acid;5-Hexyn-1-oic acid;MFCD00066346;CHEBI:73511;MLS-0111586.0001;5-HEXYNOICACID;5-Hexynoic acid, 97%;SCHEMBL9086;LCWG003;cid_143036;CHEMBL1525859;BDBM46128;DTXSID60201415;BCP33463;LMFA01030500;AKOS006222335;Hex-5-ynoic acid;AM81010;CS-W009272;DS-5484;PB42991;SY026710;FT-0620454;H0882;EN300-111911;F14123;A848848;Q27140592

Chemical Property of 5-Hexynoic acid

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.042mmHg at 25°C
• Melting Point: 27°C (estimate)
• Refractive Index: n20/D 1.449(lit.)
• Boiling Point: 220.6 °C at 760 mmHg
• PKA: 4?+-.0.10(Predicted)
• Flash Point: 99.6 °C
• PSA: 37.30000
• Density: 1.058 g/cm³
• LogP: 0.87450
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Water Solubility.: Miscible with water.
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 112.052429494
• Heavy Atom Count: 8
• Complexity: 118

Purity/Quality:

98% ^*data from raw suppliers

5-Hexynoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C#CCCCC(=O)O
• Uses: 5-Hexynoic acid is used in the preparation of hex-5-ynoic acid methyl ester by using p-toluenesulfonic acid as a reagent. It is also involved in chemical synthesis.

Technology Process of 5-Hexynoic acid

There total 29 articles about 5-Hexynoic acid 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: 82.0%

5-hexyl-1-ol (928-90-5) → hex-5-ynoic acid (53293-00-8)

Guidance literature:

With jones' reagent; In acetone; for 1h; Ambient temperature;

DOI:10.1021/jo00199a009

Reference yield: 72.0%

5-hexyl-1-ol (928-90-5) + water (7732-18-5) → hex-5-ynoic acid (53293-00-8)

Guidance literature:

In hexane; sulfuric acid; acetone;

Reference yield: 70.0%

5-hexynonitrile (14918-21-9) → hex-5-ynoic acid (53293-00-8)

Guidance literature:

With sodium hydroxide; In water; for 10h; Heating;

DOI:10.1021/ja00321a029

upstream raw materials:

5-hexynonitrile

5-hexyl-1-ol

5-hexynoic acid ethyl ester

methanol

Downstream raw materials:

methyl hex-5-ynoate

5-hexynoic acid ethyl ester

hex-4-ynoic acid

dodeca-5,7-diynedioic acid

Refernces

A mild access to γ- or δ-alkylidene lactones through gold catalysis

10.1016/j.tetlet.2006.06.129

The research explores an efficient and stereoselective method for converting x-acetylenic acids into enol lactones using gold catalysis. The study investigates the cyclization of acetylenic acids mediated by gold species, focusing on finding the optimal conditions for this transformation. Key chemicals involved in the research include gold chloride (AuCl), potassium carbonate (K2CO3), and various acetylenic acids such as 4-pentynoic acid, 5-hexynoic acid, and 6-heptynoic acid. The researchers discovered that the combination of AuCl and K2CO3 in solvents like acetonitrile or tetrahydrofuran (THF) effectively promoted the cyclization, yielding the desired enol lactones with high selectivity for the exo-dig product. The study also examines the influence of different substituents on the acetylenic acids and their impact on the reaction outcomes, highlighting the role of these chemicals in achieving the desired products with specific stereochemistry.

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