Ethyl 2-octynoate

Base Information

• Chemical Name: Ethyl 2-octynoate
• CAS No.: 10519-20-7
• Molecular Formula: C10H16 O2
• Molecular Weight: 168.236
• European Community (EC) Number: 234-058-5
• NSC Number: 74485
• UNII: XTH780U0N3
• DSSTox Substance ID: DTXSID9065104
• Nikkaji Number: J212.444K
• Wikidata: Q81991993
• Mol file: 10519-20-7.mol

Synonyms:Ethyl 2-octynoate;10519-20-7;Ethyl oct-2-ynoate;2-Octynoic acid, ethyl ester;2-Octynoic Acid Ethyl Ester;Ethyl 2-octynate;Ethyl heptynecarbonate;Ethyl heptine carbonate;XTH780U0N3;EINECS 234-058-5;NSC-74485;AI3-35774;ethyl n-oct-2-ynoate;Ethyl heptyne carboxylate;ETHYL PENTYLPROPIOLATE;UNII-XTH780U0N3;SCHEMBL1089589;DTXSID9065104;QPMDWYXUSMRVKT-UHFFFAOYSA-;NSC74485;ETHYL 2-OCTYNOATE, 98%,;MFCD00015286;AKOS006229393;AS-76426;CS-0297444;FT-0625977;O0253;EN300-786984;A801162;(E)-ethyl 2-(4-(cyclopropylthio)phenyl)-3-(tetrahydro-2H-pyran-4-yl)acrylate

Chemical Property of Ethyl 2-octynoate

Chemical Property:

• Vapor Pressure: 0.0308mmHg at 25°C
• Refractive Index: 1.4484
• Boiling Point: 244.2°Cat760mmHg
• Flash Point: 98.1°C
• PSA: 26.30000
• Density: 0.932g/cm³
• LogP: 2.13320
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 168.115029749
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

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

ETHYL 2-OCTYNOATE Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC#CC(=O)OCC

Technology Process of Ethyl 2-octynoate

There total 5 articles about Ethyl 2-octynoate 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: 82.0%

1-Heptyne (628-71-7) + chloroformic acid ethyl ester (541-41-3) → ethyl 2-octynoate (10519-20-7)

Guidance literature:

With ethylmagnesium bromide;

DOI:10.1002/anie.201202080

Reference yield:

hexanal (66-25-1) + (Ethoxycarbonyliodomethyl)triphenylphosphonium iodide (111598-99-3) → ethyl 2-octynoate (10519-20-7)

Guidance literature:

With potassium carbonate; In methanol; at 60 ℃; for 4h;

DOI:10.1055/s-1987-27983

Reference yield:

chloroformic acid ethyl ester (541-41-3) + sodioheptyne (74198-05-3) → ethyl 2-octynoate (10519-20-7)

Guidance literature:

With diethyl ether;

upstream raw materials:

ethanol

oct-2-ynoic acid

chloroformic acid ethyl ester

sodioheptyne

Downstream raw materials:

ethyl 3-oxooctanoate

ethyl (2E)-oct-2-enoate

ethyl (E)-3-phenyloct-2-enoate

(E)-ethyl hexylidene phenylacetic carboxylate

Refernces

• 1、 Bhar, Palash,Reed, Darwin W.,Covello, Patrick S.,Buist, Peter H.. "Topological study of mechanistic diversity in conjugated fatty acid biosynthesis". supporting information; scheme or table. p. 6686 - 6690. Retrieved 2012/08/27.
• 2、 Crombie, Leslie,Heavers, Andrew D.. "Synthesis of Linoleic Acid with Chiral Isotopic Labelling at a Flanking and a Medial Allylic Methylene: the (8R,9Z,12Z)- and (11R,9Z,12Z)--Stereoisomers, and (Z)-Non-3-enal". . p. 1929 - 1938. Retrieved 2007/10/02.