2-Octynoic acid

Base Information

• Chemical Name: 2-Octynoic acid
• CAS No.: 5663-96-7
• Molecular Formula: C8H12O2
• Molecular Weight: 140.182
• Hs Code.: 29161995
• European Community (EC) Number: 227-121-3
• NSC Number: 75855
• UNII: I7TMI3HR1Y
• DSSTox Substance ID: DTXSID50205205
• Nikkaji Number: J42.536B
• Wikidata: Q27127173
• Metabolomics Workbench ID: 987
• Mol file: 5663-96-7.mol

Synonyms:2-octynoic acid

Chemical Property of 2-Octynoic acid

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.00475mmHg at 25°C
• Melting Point: 2-5 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Boiling Point: 256.3 °C at 760 mmHg
• PKA: 2.45±0.10(Predicted)
• Flash Point: 101.1 °C
• PSA: 37.30000
• Density: 1.011 g/cm³
• LogP: 1.65470
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 140.083729621
• Heavy Atom Count: 10
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

2-OctynoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC#CC(=O)O

Technology Process of 2-Octynoic acid

There total 22 articles about 2-Octynoic 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: 100.0%

allyl oct-2-ynoate (73157-43-4) → oct-2-ynoic acid (5663-96-7)

Guidance literature:

With morpholine; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 1,3-bis-(diphenylphosphino)propane;

DOI:10.1039/c39940000279

Reference yield: 98.0%

1-Heptyne (628-71-7) + carbon dioxide (124-38-9,18923-20-1) → oct-2-ynoic acid (5663-96-7)

Guidance literature:

With 3-(1-mesityl-1H-imidazol-3-ium-3-yl)propane-1-sulfonate; caesium carbonate; potassium iodide; silver(l) oxide; In N,N-dimethyl-formamide; at 35 ℃; for 24h; under 750.075 Torr; Darkness;

DOI:10.1002/cctc.201601379

Reference yield: 98.0%

oct-2-ynoic acid 3-methyl-but-2-enyl ester → oct-2-ynoic acid (5663-96-7)

Guidance literature:

With trimethylsilyl trifluoromethanesulfonate; In dichloromethane; at 20 ℃;

DOI:10.1021/ol0259692

upstream raw materials:

1-chloro-hept-1-ene

chloroformic acid ethyl ester

sodioheptyne

methylammonium carbonate

Downstream raw materials:

methyl 2-octynoate

ethyl 2-octynoate

(Z)-oct-2-enoic acid

1-Heptyne