2-Heptynoic acid

Base Information

• Chemical Name: 2-Heptynoic acid
• CAS No.: 1483-67-6
• Molecular Formula: C7H10 O2
• Molecular Weight: 126.155
• Hs Code.: 2916190090
• European Community (EC) Number: 216-048-2
• NSC Number: 289571
• UNII: 5N652B4GBB
• DSSTox Substance ID: DTXSID30163950
• Nikkaji Number: J206.687D
• Wikidata: Q83032945
• Mol file: 1483-67-6.mol

Synonyms:2-Heptynoic acid;Hept-2-ynoic acid;1483-67-6;2-HEPTYNOICACID;heptynoic acid;AI3-07054;5N652B4GBB;EINECS 216-048-2;NSC-289571;UNII-5N652B4GBB;2-Heptynoic acid, AldrichCPR;SCHEMBL1088162;DTXSID30163950;BAA48367;MFCD00014372;NSC289571;AKOS006222330;NSC 289571;CS-0297331;FT-0633593;H0664;EN300-222753;T71801

Chemical Property of 2-Heptynoic acid

Chemical Property:

• Vapor Pressure: 0.0127mmHg at 25°C
• Melting Point: -3.32°C (estimate)
• Refractive Index: 1.4590-1.4620
• Boiling Point: 240.5°Cat760mmHg
• PKA: 2.67±0.10(Predicted)
• Flash Point: 113.5°C
• PSA: 37.30000
• Density: 1.033g/cm³
• LogP: 1.26460
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 147

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Heptynoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 34-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC#CC(=O)O

Technology Process of 2-Heptynoic acid

There total 21 articles about 2-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: 95.0%

carbon dioxide (124-38-9,18923-20-1) + hex-1-yne (693-02-7) → hept-2-ynoic acid (1483-67-6)

Guidance literature:

With hydrogenchloride; C₅₄H₄₄Cu₂N₂P₄S₂; caesium carbonate; In N,N-dimethyl-formamide; at 25 ℃; for 12h; Inert atmosphere;

DOI:10.1039/c7nj03038j

Reference yield: 88.0%

ethyl hept-2-ynoate (16930-95-3) → hept-2-ynoic acid (1483-67-6)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 2.5h; Schlenk technique; Sealed tube; Inert atmosphere;

DOI:10.1002/anie.201807923

Reference yield: 72.0%

benzonitrile (100-47-0) + tert-butyl hept-2-ynoate → hept-2-ynoic acid (1483-67-6) + N-t-butylbenzamide (5894-65-5)

Guidance literature:

With indium(III) triflate; In 1,2-dichloro-ethane; at 20 ℃; for 18h; Reagent/catalyst;

DOI:10.1039/c5sc01950h

upstream raw materials:

trideca-5,8-diyn-7-ol

carbon dioxide

1-hexynyllithium

1,3-dilithiohex-1-yne

Downstream raw materials:

methyl 2-heptynoate

ethyl hept-2-ynoate

methylammonium carbonate

hex-1-yne