1-Cyclohexylpentane-1,4-dione

Base Information

• Chemical Name: 1-Cyclohexylpentane-1,4-dione
• CAS No.: 61771-79-7
• Molecular Formula: C11H18O2
• Molecular Weight: 182.263
• DSSTox Substance ID: DTXSID90496155
• Nikkaji Number: J403.476G
• Wikidata: Q82344833

Synonyms:1-cyclohexylpentane-1,4-dione;61771-79-7;1-cyclohexyl-1,4-pentanedione;SCHEMBL1988138;1-cyclohexyl-pentane-1,4-dione;DTXSID90496155;XSGVDXNSWXPHOV-UHFFFAOYSA-N;AKOS011596932

Chemical Property of 1-Cyclohexylpentane-1,4-dione

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 182.130679813
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)CCC(=O)C1CCCCC1

Technology Process of 1-Cyclohexylpentane-1,4-dione

There total 13 articles about 1-Cyclohexylpentane-1,4-dione 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: 99.0%

methyl vinyl ketone (78-94-4,25038-87-3) + cyclohexanecarbaldehyde (2043-61-0) → 1-cyclohexylpentane-1,4-dione (61771-79-7)

Guidance literature:

With Quinuclidine; [Ir(3,5-difluoroCF₃2-phenylpyridine)₂(4,4’-ditert-butyl-2,2’-bipyridine)]PF₆; In acetonitrile; at 30 ℃; Inert atmosphere; Irradiation;

DOI:10.1002/chem.201704224

Reference yield: 88.0%

1-cyclohexylprop-2-en-1-one (2177-34-6) + acetaldehyde (75-07-0,9002-91-9) → 1-cyclohexylpentane-1,4-dione (61771-79-7)

Guidance literature:

With 2-(2-hydroxyethyl)-3-methyl-4-benzylthiazolium chloride; triethylamine; at 70 ℃; for 12h;

DOI:10.1021/jm00163a005

Reference yield: 84.0%

1-cyclohexylidene-1,4-bis(methylthio)-4-pentene (133967-75-6) → 1-cyclohexylpentane-1,4-dione (61771-79-7)

Guidance literature:

With mercury dichloride; In water; acetonitrile; at 50 ℃;

DOI:10.1021/jo00015a044

upstream raw materials:

4-cyclohexyl-4-oxo-butyric acid ethyl ester

methyllithium

1-cyclohexylidene-1,4-bis(methylthio)-4-pentene

1-cyclohexylprop-2-en-1-one

Downstream raw materials:

3-(2-Cyclohexyl-5-methyl-pyrrol-1-yl)-propionitrile

2-cyclohexyl-5-methyl-furan

1-cyclohexyl-1,4-pentanediol

rac-1-cyclohexylethanol

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