Oct-7-yn-2-one

Base Information

• Chemical Name: Oct-7-yn-2-one
• CAS No.: 16737-04-5
• Molecular Formula: C8H12O
• Molecular Weight: 124.183
• DSSTox Substance ID: DTXSID30503953
• Nikkaji Number: J817.460A
• Wikidata: Q82358104
• Mol file: 16737-04-5.mol

Synonyms:Oct-7-yn-2-one;7-Octyn-2-one;16737-04-5;SCHEMBL8661229;DTXSID30503953;AKOS013846836

Chemical Property of Oct-7-yn-2-one

Chemical Property:

• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 124.088815002
• Heavy Atom Count: 9
• Complexity: 127

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCCCC#C

Technology Process of Oct-7-yn-2-one

There total 2 articles about Oct-7-yn-2-one 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: 28.0%

(Z)-2-<(Phenylseleno)methylidene>-1-cyclohexanone (88841-90-1) → 2-methylcyclohex-1-ene-1-carbaldehyde (54625-15-9) + oct-1-yn-7-one (16737-04-5)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran;

DOI:10.1021/jo00181a020

Reference yield:

trimethylsiloxy-7 octene-6 yne-1 (94645-05-3) → 2-methylenecyclopentyl methyl ketone (54683-73-7) + 1-(2-methylcyclopent-1-enyl)ethanone (3168-90-9) + oct-1-yn-7-one (16737-04-5)

Guidance literature:

With hydrogenchloride; 1,1,1,3,3,3-hexamethyl-disilazane; sodium iodide; mercury dichloride; Yield given; 1.) methylene chloride, 30 deg C, 0.5 h; 2.) water, -15 deg C, 3h;

Reference yield: 81.0%

oct-1-yn-7-one (16737-04-5) → 1-(2-methylcyclopent-1-enyl)ethanone (3168-90-9)

Guidance literature:

With mercury dichloride; In neat (no solvent); at 50 ℃; for 40h; further support TiO₂, ZrO₂, silica gel, acidic, neutral, basic alumina;

upstream raw materials:

(Z)-2-<(Phenylseleno)methylidene>-1-cyclohexanone

trimethylsiloxy-7 octene-6 yne-1

Downstream raw materials:

1-(2-methylcyclopent-1-enyl)ethanone

1-[2-methyl-2-cyclopenten-1-yl]ethanone

2,7-octanedione

7-Chloro-oct-7-en-2-one