4-Propylcyclohexanone

Base Information

• Chemical Name: 4-Propylcyclohexanone
• CAS No.: 40649-36-3
• Molecular Formula: C9H16O
• Molecular Weight: 140.225
• Hs Code.: 29142900
• European Community (EC) Number: 406-810-4,628-981-6
• UNII: 9735699W19
• DSSTox Substance ID: DTXSID9048198
• Nikkaji Number: J160.210A
• Wikidata: Q27271956
• ChEMBL ID: CHEMBL3187245
• Mol file: 40649-36-3.mol

Synonyms:4-Propylcyclohexanone;40649-36-3;4-propylcyclohexan-1-one;4-n-Propylcyclohexanone;Cyclohexanone, 4-propyl-;4-propyl-1-cyclohexanone;4-propyl-cyclohexanone;DTXSID9048198;MFCD00058690;UNII-9735699W19;EC 406-810-4;9735699W19;4-Propylcyclohexanon;Propylcyclohexan-4-one;4beta-Propylcyclohexanone;4-n-propyl-cyclohexanone;SCHEMBL178387;CHEMBL3187245;DTXCID4028173;AMY3573;4-Propylcyclohexanone, >=99.0%;BCP30887;Tox21_303343;AKOS000120239;CS-W002273;PS-5320;NCGC00257308-01;SY009654;CAS-40649-36-3;FT-0619442;P1849;EN300-17912;A825216;Q27271956;Z57073962

Chemical Property of 4-Propylcyclohexanone

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 0.29mmHg at 25°C
• Melting Point: 32.57°C (estimate)
• Refractive Index: n20/D 1.453
• Boiling Point: 202.6 °C at 760 mmHg
• Flash Point: 69.2 °C
• PSA: 17.07000
• Density: 0.892 g/cm³
• LogP: 2.54580
• Storage Temp.: Store below +30°C.
• Solubility.: 1.96g/l
• Water Solubility.: 1.96g/L at 20℃
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 140.120115130
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99% ^*data from raw suppliers

4-Propylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 38-52/53
• Safety Statements: 25-37-61

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Ketones (
• Canonical SMILES: CCCC1CCC(=O)CC1
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-Propylcyclohexanone

There total 20 articles about 4-Propylcyclohexanone 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: 98.0%

4-n-propylcyclohexanol (52204-65-6) → 4-propyl-cyclohexanone (40649-36-3)

Guidance literature:

With sodium hypochlorite; In acetic acid; at 0 - 20 ℃; for 5h; Reagent/catalyst; Inert atmosphere; Green chemistry;

DOI:10.1039/c7gc01244f

Reference yield: 91.0%

C14H27NO → 4-propyl-cyclohexanone (40649-36-3) + C14H27NO

Guidance literature:

With C₄₀H₆₈F₆MnN₄O₆S₂Si₂; dihydrogen peroxide; acetic acid; In acetonitrile; at -40 ℃; for 0.5h; diastereoselective reaction;

DOI:10.1021/acs.orglett.8b00929

Reference yield: 59.0%

4-n-Propylphenol (645-56-7) → 4-propyl-cyclohexanone (40649-36-3) + trans-4-propylcyclohexanol (77866-58-1) + cis-4-Propylcyclohexanol (98790-22-8)

Guidance literature:

With chloro(1,5-hexadiene)rhodium(I) dimer; hydrogen; tetra(n-butyl)ammonium hydrogensulfate; boric acid; sodium phosphate; citric acid; In hexane; for 50h; under 760 Torr; Ambient temperature;

DOI:10.1139/v97-149

upstream raw materials:

trans-4-propylcyclohexanol

cis-4-Propylcyclohexanol

4-n-Propylphenol

4-n-propylcyclohexanol

Downstream raw materials:

2-(4-Propyl-cyclohexyl)-propionic acid ethyl ester

N,N'-Bis(4-propylcyclohexyliden)hydrazin

ethyl cis-1-hydroxy-4-propylcyclohexanecarboxylate

trans-1-hydroxy-4-isopropylcyclohexanecarbonitrile

Refernces

• 1、 Kusumawati, Etty Nurlia,Nagasawa, Yoshiyuki,Nanao, Hidetaka,Sasaki, Takehiko,Sato, Osamu,Shirai, Masayuki,Yamaguchi, Aritomo. "4-Propylphenol Hydrogenation over Pt-Pd Bimetallic Catalyst in Aqueous Ethanol Solution without External Hydrogen". . p. 1968 - 1971. Retrieved 2022/01/12.
• 2、 González Escobedo, José Luis,Karinen, Reetta,Lahtinen, Jouko,Lassi, Ulla,Lindblad, Marina,M?kel?, Eveliina,Neuvonen, Jouni,Puurunen, Riikka L.. "Liquid-phase Hydrodeoxygenation of 4-Propylphenol to Propylbenzene: Reducible Supports for Pt Catalysts". . . Retrieved 2020/07/06.