4-Oxocyclohexyl acetate

Base Information

• Chemical Name: 4-Oxocyclohexyl acetate
• CAS No.: 41043-88-3
• Molecular Formula: C8H12O3
• Molecular Weight: 156.181
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID70340581
• Nikkaji Number: J947.820E
• Wikidata: Q82110294
• Mol file: 41043-88-3.mol

Synonyms:4-Oxocyclohexyl acetate;41043-88-3;(4-oxocyclohexyl) acetate;4-acetoxycyclohexanone;Acetic acid 4-oxo-cyclohexyl ester;ACETICACID4-OXO-CYCLOHEXYLESTER;4-Oxocyclohexyl acetate #;4-(Acetyloxy)-cyclohexanone;SCHEMBL1207769;DTXSID70340581;Acetic acid,4-oxocyclohexyl ester;Acetic acid, 4-oxocyclohexyl ester;MFCD07779439;AKOS006286384;AC-5138;DS-5479;CS-0155007;FT-0692569;F31026;A873165

Chemical Property of 4-Oxocyclohexyl acetate

Chemical Property:

• Vapor Pressure: 0.0646mmHg at 25°C
• Refractive Index: 1.455
• Boiling Point: 230.8 °C at 760 mmHg
• Flash Point: 94.9 °C
• PSA: 43.37000
• Density: 1.08 g/cm³
• LogP: 1.06120
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 156.078644241
• Heavy Atom Count: 11
• Complexity: 164

Purity/Quality:

99% ^*data from raw suppliers

4-Oxocyclohexylacetate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1CCC(=O)CC1

Technology Process of 4-Oxocyclohexyl acetate

There total 12 articles about 4-Oxocyclohexyl acetate 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: 90.0%

1,4-diacetoxycyclohexene (41043-90-7) → 4-acetoxycyclohexanone (41043-88-3)

Guidance literature:

With methanol; potassium carbonate; at 0 ℃; for 1h;

DOI:10.1021/jo00237a045

Reference yield: 87.0%

(4-hydroxycyclohexyl) acetate (58512-50-8) → 4-acetoxycyclohexanone (41043-88-3)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In acetone; for 2.5h; Ambient temperature;

DOI:10.1016/S0040-4020(01)86873-3

Reference yield: 81.0%

4-methoxycyclohexyl acetate (99183-17-2) → 4-acetoxycyclohexanone (41043-88-3)

Guidance literature:

With calcium hypochlorite; acetic acid; In water; acetonitrile; at 0 ℃; regioselective reaction;

DOI:10.1021/acs.joc.7b00632

upstream raw materials:

1,4-Cyclohexanediol

acetic anhydride

(4-hydroxycyclohexyl) acetate

1,4-diacetoxycyclohexene

Downstream raw materials:

C₂₂H₂₈F₃N₃O₅

cis-1,4-cyclohexanediol

trans-4-acetoxy-1-cyclohexanol

cis-1-Acetoxy-cyclohexanol-⁽⁴⁾

Refernces

• 1、 Huber, Imre,Zupkó, István,Gyovai, András,Horváth, Péter,Kiss, Eszter,Gulyás-Fekete, Gergely,Schmidt, János,Perjési, Pál. "A novel cluster of C5-curcuminoids: design, synthesis, in vitro antiproliferative activity and DNA binding of bis(arylidene)-4-cyclanone derivatives based on 4-hydroxycyclohexanone scaffold". . p. 4711 - 4735. Retrieved 2019/06/04.
• 2、 Kleinpeter, Erich,Heydenreich, Matthias,Koch, Andreas,Linker, Torsten. "Synthesis and NMR spectroscopic conformational analysis of esters of 4-hydroxy-cyclohexanone - The more polar the molecule the more stable the axial conformer". . p. 2363 - 2373. Retrieved 2012/04/17.