4-tert-Butylcyclohexanone

Base Information

• Chemical Name: 4-tert-Butylcyclohexanone
• CAS No.: 98-53-3
• Molecular Formula: C10H18O
• Molecular Weight: 154.252
• Hs Code.: 29142990
• European Community (EC) Number: 202-678-5
• NSC Number: 73717
• UNII: 4M45G11K23
• DSSTox Substance ID: DTXSID7044394
• Nikkaji Number: J16.217E
• Wikidata: Q27260077
• ChEMBL ID: CHEMBL3188541
• Mol file: 98-53-3.mol

Synonyms:4-(1,1-Dimethylethyl)cyclohexanone;p-tert-Butylcyclohexanone;C 64;NSC 73717;Cyclohexanone,4-tert-butyl- (6CI,8CI);g-tert-Butylcyclohexanone;

Chemical Property of 4-tert-Butylcyclohexanone

Chemical Property:

• Appearance/Colour: white to almost white crystalline powder
• Vapor Pressure: 0.0878mmHg at 25°C
• Melting Point: 47-50 °C
• Refractive Index: 1.456
• Boiling Point: 225.1 °C at 760 mmHg
• Flash Point: 96.1 °C
• PSA: 17.07000
• Density: 0.911 g/cm³
• LogP: 2.79180
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: Soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.135765193
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99% ^*data from raw suppliers

4-t-Butylcyclohexanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1CCC(=O)CC1
• Uses: 4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic.

Technology Process of 4-tert-Butylcyclohexanone

There total 143 articles about 4-tert-Butylcyclohexanone 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-(1,1-dimethylethyl)-cyclohexanol (98-52-2) + diethylazodicarboxylate (1972-28-7,218603-74-8) → diethyl hydrazodicarboxylate (4114-28-7) + 4-tercbutyl-cyclohexanone (98-53-3)

Guidance literature:

With zinc dibromide; In toluene; for 3.5h; Reflux;

DOI:10.1016/j.tetlet.2009.01.080

Reference yield: 98.0%

9-(1,1-dimethylethyl)-1,5-dithiaspiro[5.5]undecane (118817-77-9) → 4-tercbutyl-cyclohexanone (98-53-3)

Guidance literature:

With silica gel; copper(II) nitrate; In tetrachloromethane; for 0.416667h; Ambient temperature;

DOI:10.1246/cl.1995.507

Reference yield: 97.0%

9-t-butyl-1,5-dioxaspiro<5.5>undecane (65156-97-0) → 4-tercbutyl-cyclohexanone (98-53-3)

Guidance literature:

With ammonium cerium(IV) nitrate; water; In acetonitrile; at 60 ℃; for 0.25h; pH=8;

DOI:10.1002/(SICI)1521-3773(19991102)38:21<3207::AID-ANIE3207>3.0.CO;2-I

upstream raw materials:

4-(1,1-dimethylethyl)-cyclohexanol

1-acetoxy-4-tert-butylcyclohexene

styrene oxide

1,1'-dioxydi(4-t-butylcyclohexan-1-ol)

Downstream raw materials:

4-tert-butylcycloheptanone

1-acetoxy-4-tert-butylcyclohexene

cis-4-t-butyl-1-ethyl-1-cyclohexanol

trans-4-t-butyl-1-ethyl-1-cyclohexanol

Refernces

Palladium-catalyzed decarboxylative allylic alkylation of diastereomeric β-ketoesters

10.1016/j.tet.2014.03.042

The research presents a study on the palladium-catalyzed decarboxylative allylic alkylation of diastereomeric β-ketoesters derived from 4-tert-butylcyclohexanone, aiming to elucidate the concept of stereoablative enantioconvergent catalysis. The experiments involved treating each β-ketoester with Pd2(dba)3 and (S)-t-Bu-PHOX as catalysts, observing similar product yields, diastereomeric ratios, and enantioselectivities for both substrates, supporting the formation of an enolate with no influence from the α-position stereochemistry. The analyses included X-ray diffraction to determine the relative and absolute stereochemistry of products 3 and 4, and NMR spectroscopy to characterize the compounds. The study also revealed intriguing selectivity governed by competing substrate and catalyst control modes, with the minor product 4 showing significantly greater enantiomeric excess than the major product 3.

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