2-Hexadecynoic acid

Base Information

• Chemical Name: 2-Hexadecynoic acid
• CAS No.: 2834-03-9
• Molecular Formula: C16H28O2
• Molecular Weight: 252.397
• Hs Code.: 2916190090
• NSC Number: 289580
• DSSTox Substance ID: DTXSID00182577
• Nikkaji Number: J858.594F
• Wikidata: Q83053292
• Metabolomics Workbench ID: 904
• Mol file: 2834-03-9.mol

Synonyms:2-hexadecynoate;2-hexadecynoic acid;2-hexadecynoic acid, potassium salt;acetylenic acid

Chemical Property of 2-Hexadecynoic acid

Chemical Property:

• Vapor Pressure: 7.82E-07mmHg at 25°C
• Melting Point: 59.1°C (estimate)
• Refractive Index: 1.4217 (estimate)
• Boiling Point: 380.2°C at 760 mmHg
• Flash Point: 197.9°C
• PSA: 37.30000
• Density: 0.932g/cm³
• LogP: 4.77550
• XLogP3: 7.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 252.208930132
• Heavy Atom Count: 18
• Complexity: 257

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCC#CC(=O)O

Technology Process of 2-Hexadecynoic acid

There total 9 articles about 2-Hexadecynoic 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: 73.0%

pentadec-1-yne (765-13-9) + carbon dioxide (124-38-9,18923-20-1) → 2-hexadecynoic acid (2834-03-9)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 24h;

DOI:10.1016/j.bmcl.2015.10.022

Reference yield: 65.0%

1-bromotridecane (765-09-3) + Propiolic acid (471-25-0) → 2-hexadecynoic acid (2834-03-9)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium; In tetrahydrofuran;

DOI:10.1016/S0040-4039(01)00531-7

Reference yield:

ethyl hexadec-2-ynoate (138055-43-3) → 2-hexadecynoic acid (2834-03-9)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 40 ℃; for 6h; Inert atmosphere;

DOI:10.1021/acs.orglett.8b02832

upstream raw materials:

methyl magnesium iodide

pentadec-1-yne

carbon dioxide

1-bromotridecane

Downstream raw materials:

cis-Hexadec-2-enoic acid

(2E,4E)-N-isobutylhexadeca-2,4-dienamide

(2E,4E)-hexadecadienoic 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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