Ethyl hept-2-ynoate

Base Information

• Chemical Name: Ethyl hept-2-ynoate
• CAS No.: 16930-95-3
• Molecular Formula: C9H14 O2
• Molecular Weight: 154.209
• Hs Code.: 2916190090
• European Community (EC) Number: 240-996-6
• NSC Number: 190963
• DSSTox Substance ID: DTXSID80168692
• Nikkaji Number: J312.883K
• Wikidata: Q83038312
• Mol file: 16930-95-3.mol

Synonyms:Ethyl hept-2-ynoate;Ethyl 2-heptynoate;16930-95-3;2-Heptynoic acid, ethyl ester;EINECS 240-996-6;AI3-33391;2-Heptynoic acid ethyl ester;ETHYL2-HEPTYNOATE;hept-2-ynoic acid ethyl ester;SCHEMBL1088906;DTXSID80168692;MFCD00015275;NSC190963;AKOS006230610;NSC-190963;AS-57230;CS-0297333;FT-0625953;EN300-786973

Chemical Property of Ethyl hept-2-ynoate

Chemical Property:

• Vapor Pressure: 0.0886mmHg at 25°C
• Refractive Index: 1.4440
• Boiling Point: 225°Cat760mmHg
• Flash Point: 87.8°C
• PSA: 26.30000
• Density: 0.94g/cm³
• LogP: 1.74310
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 154.099379685
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

ETHYL2-HEPTYNOATE ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC#CC(=O)OCC

Technology Process of Ethyl hept-2-ynoate

There total 10 articles about Ethyl hept-2-ynoate 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: 92.0%

chloroformic acid ethyl ester (541-41-3) + hex-1-yne (693-02-7) → ethyl hept-2-ynoate (16930-95-3)

Guidance literature:

hex-1-yne; With n-butyllithium; In diethyl ether; hexane; at -78 ℃; for 0.5h;

chloroformic acid ethyl ester; In diethyl ether; hexane; at -78 - 20 ℃;

With water; In diethyl ether; hexane;

DOI:10.1039/c000402b

Reference yield: 89.0%

ethanol (64-17-5) + hept-2-ynoic acid (1483-67-6) → ethyl hept-2-ynoate (16930-95-3)

Guidance literature:

With sulfuric acid; for 14h; Ambient temperature; then 1.5 h. reflux;

DOI:10.1016/S0031-9422(00)81967-6

Reference yield:

1,1-dibromo 1-hexene (73383-23-0) + chloroformic acid ethyl ester (541-41-3) → ethyl hept-2-ynoate (16930-95-3)

Guidance literature:

1,1-dibromo 1-hexene; With n-butyllithium; In tetrahydrofuran; at -78 ℃;

chloroformic acid ethyl ester; In tetrahydrofuran; at -78 - 20 ℃;

DOI:10.1021/acs.joc.1c00226

upstream raw materials:

ethanol

hept-2-ynoic acid

hexenylmagnesium bromide

chloroformic acid ethyl ester

Downstream raw materials:

ethyl (E)-2-heptenoate

ethyl (Z)-hept-2-enoate

hept-2-ynoic acid

4-butyl-4,5-dihydro-4,5-diphenyl-3-methylene-2(3H)-furanone