1-(3-(tert-Butyl)phenyl)ethanone

Base Information

• Chemical Name: 1-(3-(tert-Butyl)phenyl)ethanone
• CAS No.: 6136-71-6
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID30545994
• Nikkaji Number: J647.202H
• Wikidata: Q82423672
• Mol file: 6136-71-6.mol

Synonyms:1-(3-(tert-Butyl)phenyl)ethanone;6136-71-6;1-(3-TERT-BUTYL-PHENYL)-ETHANONE;1-(3-tert-butylphenyl)ethanone;1-(3-tert-Butylphenyl)ethan-1-one;3'-t-butylacetophenone;3-Tert-butylacetophenone;3'-tert-Butylacetophenone;1-(3-(tert-butyl)phenyl)ethan-1-one;SCHEMBL309330;DTXSID30545994;TVEGMYYTIFLVAP-UHFFFAOYSA-N;CL9268;MFCD11113485;AKOS006307968;SB37933;DS-17955;SY102786;A856511;3 inverted exclamation mark -(tert-Butyl)acetophenone

Chemical Property of 1-(3-(tert-Butyl)phenyl)ethanone

Chemical Property:

• Boiling Point: 232.7±9.0 °C(Predicted)
• PSA: 17.07000
• Density: 0.939±0.06 g/cm3(Predicted)
• LogP: 3.18670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 188

Purity/Quality:

98% ^*data from raw suppliers

1-(3-tert-Butylphenyl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(3-(tert-Butyl)phenyl)ethanone

There total 8 articles about 1-(3-(tert-Butyl)phenyl)ethanone 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: 77.0%

1-(tert-butyl)-3-ethylbenzene (14411-56-4) → 1-(3-(tert-butyl)phenyl)ethan-1-one (6136-71-6)

Guidance literature:

With tert.-butylhydroperoxide; copper(II) acetate monohydrate; In water; at 80 ℃; for 8h;

DOI:10.1002/cjoc.201700115

Reference yield: 50.0%

methyllithium (917-54-4) + 3-t-Butylbenzoic acid (7498-54-6) → 1-(3-(tert-butyl)phenyl)ethan-1-one (6136-71-6)

Guidance literature:

methyllithium; 3-t-Butylbenzoic acid; In tetrahydrofuran; toluene; at -78 - 23 ℃;

With water; ammonium chloride; In tetrahydrofuran; toluene;

DOI:10.1021/jm1000248

Reference yield:

(tert-butylbenzene)tricarbonylchromium (12110-51-9) → 4'-t-butylacetophenone (943-27-1) + 1-(3-(tert-butyl)phenyl)ethan-1-one (6136-71-6) + 1-(2-tert-butylphenyl)ethan-1-one (22583-61-5)

Guidance literature:

With aluminium trichloride; acetyl chloride; In dichloromethane; at 25°C;;

DOI:10.1039/C1966000824b

upstream raw materials:

methyllithium

3-t-Butylbenzoic acid

aluminium trichloride

tert-butylbenzene

Downstream raw materials:

1,3-dioxo-6-hydroxy-1-(3'-tert-butyl-phenyl)-hexane

2-methylsulfanyl-4-(3-hydroxypropyl)-6-(3-tert-butyl-methyl-phenyl)-pyrimidine

4-(3-tert-butyl-phenyl)-6-(3-oxo-propyl)-pyrimidine-2-carbonitrile

Refernces

• 1、 Wu, Jianglong,Liu, Yan,Ma, Xiaowei,Liu, Ping,Gu, Chengzhi,Dai, Bin. "Cu(II)-Catalyzed Ligand-Free Oxidation of Diarylmethanes and Second Alcohols in Water". supporting information. p. 1391 - 139. Retrieved 2017/09/30.
• 2、 -. "4-PHENYL-PYRIMIDINE-2-CARBONITRILE DERIVATIVES". Page/Page column 45-46. . Retrieved 2008/06/13.