1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

Base Information

• Chemical Name: 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone
• CAS No.: 66346-01-8
• Molecular Formula: C13H17ClO
• Molecular Weight: 224.73
• Hs Code.: 2914700090
• UNII: E3F88HO81Q
• DSSTox Substance ID: DTXSID7028300
• Nikkaji Number: J467.936I
• Wikidata: Q27276823
• ChEMBL ID: CHEMBL3183810
• Mol file: 66346-01-8.mol

Synonyms:1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone;66346-01-8;1-(4-chlorophenyl)-4,4-dimethylpentan-3-one;3-Pentanone, 1-(4-chlorophenyl)-4,4-dimethyl-;4-Chlorobenzylpinacolone;1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one;UNII-E3F88HO81Q;E3F88HO81Q;DTXSID7028300;4,4-Dimethyl-1-(p-chlorophenyl)-3-pentanone;1-(4-Chloro-phenyl)-4,4-dimethyl-pentan-3-one;SCHEMBL454778;DTXCID408300;CHEMBL3183810;AMY25753;Methyl2-bromomethyl-5-fluorobenzoate;Tox21_301988;MFCD00270771;AKOS001124161;NCGC00255248-01;AC-14187;AS-10844;CAS-66346-01-8;LS-101927;FT-0641062;EN300-54993;5-(4-chlorophenyl)- 2,2-dimethylpentan-3-one;J-503283;Q27276823;Z94601151

Chemical Property of 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

Chemical Property:

• Appearance/Colour: slight yellow liquid
• Vapor Pressure: 0.00136mmHg at 25°C
• Melting Point: 18oC
• Refractive Index: 1.508
• Boiling Point: 297.4 °C at 760 mmHg
• Flash Point: 178.9 °C
• PSA: 17.07000
• Density: 1.05 g/cm³
• LogP: 3.88780
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 224.0967929
• Heavy Atom Count: 15
• Complexity: 209

Purity/Quality:

98%, ^*data from raw suppliers

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)CCC1=CC=C(C=C1)Cl

Technology Process of 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone

There total 6 articles about 1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone 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%

1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one (1577-03-3) → 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one (66346-01-8)

Guidance literature:

With sulfolane; hydrogen; In methanol; at 50 - 60 ℃; under 750.075 Torr; Temperature; Pressure; Reagent/catalyst; Autoclave;

Reference yield:

1,3-diphenyl-propen-3-one (614-47-1) → 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one (66346-01-8)

Guidance literature:

With hydrogen; aluminum nickel; In ethyl acetate;

Reference yield:

2-(4-chlorobenzyl)-4,4-dimethyl-3-carbonylvaleric acid methyl ester → 1-(4-chlorophenyl)-4,4-dimethyl-pentan-3-one (66346-01-8)

Guidance literature:

With isopropyl alcohol; sodium hydroxide; at 85 ℃; for 1h; Reagent/catalyst; Temperature;

upstream raw materials:

1,3-diphenyl-propen-3-one

2,2'-thiobis-ethanol

(E)-1-(4-chlorophenyl)-4,4-dimethylpent-1-en-3-one

4-chlorobenzaldehyde

Downstream raw materials:

(R)-1-(4-Chloro-phenyl)-4,4-dimethyl-3-((2R,4aR,7R,8aR)-4,4,7-trimethyl-hexahydro-1-oxa-3-thia-naphthalen-2-yl)-pentan-3-ol

(S)-1-(4-Chloro-phenyl)-4,4-dimethyl-3-((2R,4aR,7R,8aR)-4,4,7-trimethyl-hexahydro-1-oxa-3-thia-naphthalen-2-yl)-pentan-3-ol

(-)-(1R,2R,5R)-5-methyl-2-(1-mercapto-1-methylethyl)-cyclohexan-1-ol

(S)-2-[2-(4-Chloro-phenyl)-ethyl]-3,3-dimethyl-butane-1,2-diol

Refernces

• 1、 -. "Synthesis method of 1-(4-chlorphenyl)-4,4-dimethyl-3-pentanone". Paragraph 0043; 0049-0050; 0054; 0057-0059; 0062-0064; 0067. . Retrieved 2020/08/27.
• 2、 -. "Synthetic method of tebuconazole intermediate". Paragraph 0044; 0045. . Retrieved 2016/10/07.