6-Heptynoic acid

Base Information

• Chemical Name: 6-Heptynoic acid
• CAS No.: 30964-00-2
• Molecular Formula: C7H10O2
• Molecular Weight: 126.155
• Hs Code.: 29161900
• European Community (EC) Number: 628-994-7
• DSSTox Substance ID: DTXSID40402600
• Nikkaji Number: J1.424.603G
• Wikidata: Q72481499
• Metabolomics Workbench ID: 900
• Mol file: 30964-00-2.mol

Synonyms:6-Heptynoic acid;30964-00-2;hept-6-ynoic acid;MFCD00239430;6-HeptynoicAcid;Heptynoicacid;6-Heptynoic acid, 90%;SCHEMBL9407;LCWG004;OFCPMJGTZUVUSM-UHFFFAOYSA-;DTXSID40402600;CHEBI:184202;OFCPMJGTZUVUSM-UHFFFAOYSA-N;GEO-02852;LMFA01030490;AKOS006221475;GS-3709;BP-29683;SY021705;CS-0020150;FT-0602090;EN300-125161;A820669;J-018204;InChI=1/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)

Chemical Property of 6-Heptynoic acid

Chemical Property:

• Vapor Pressure: 0.022mmHg at 25°C
• Melting Point: 22 °C
• Refractive Index: n20/D 1.451(lit.)
• Boiling Point: 231.4 °C at 760 mmHg
• PKA: 4.69±0.10(Predicted)
• Flash Point: 106.8 °C
• PSA: 37.30000
• Density: 1.03 g/cm³
• LogP: 1.26460
• Storage Temp.: 2-8°C
• Solubility.: Miscible with dimethylformamide.
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 129

Purity/Quality:

99% ^*data from raw suppliers

6-Heptynoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCCCCC(=O)O
• Uses: 6-Heptynoic acid is used as a precursor for the the preparation of boradiazaindacenes (BODIPY dyes) by reacting with oxalylchloirde. It is used to prepare 4,4-difluoro-8-(hept-6-yne)-3,5-di(2-(4-methoxyphenyl))-4-bora-3a,4a-diaza-sindacene by reacting with 2-(4-methoxyphenyl)-1H-pyrrole.

Technology Process of 6-Heptynoic acid

There total 31 articles about 6-Heptynoic 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: 97.0%

hept-6-ynenitrile (15295-69-9) → hept-6-ynoic acid (30964-00-2)

Guidance literature:

With sodium hydroxide; In ethanol; for 12h; Heating;

DOI:10.1039/b200328g

Reference yield: 96.0%

C15H18O4 → hept-6-ynoic acid (30964-00-2)

Guidance literature:

With iron(III) chloride; In dichloromethane; at 20 ℃; for 0.0833333h; Inert atmosphere; Green chemistry;

DOI:10.1248/cpb.c16-00161

Reference yield: 94.0%

7-(trimethylsilyl)hept-6-ynoic acid (473542-74-4) → hept-6-ynoic acid (30964-00-2)

Guidance literature:

With potassium carbonate; In methanol; at 20 ℃; for 2h;

DOI:10.1002/chem.202101788

upstream raw materials:

hept-6-ynenitrile

pent-4-ynyl-malonic acid

5-iodopentanoic acid

acetylene

Downstream raw materials:

hept-6-enoic acid

hept-5-ynoic acid

methyl hept-6-ynoate

7-[4-(tert-Butoxycarbonylamino-methyl)-phenyl]-hept-6-ynoic 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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