2,2-Dimethyl-1-phenylbutan-1-one

Base Information

• Chemical Name: 2,2-Dimethyl-1-phenylbutan-1-one
• CAS No.: 829-10-7
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID90381658
• Nikkaji Number: J731.287C
• Wikidata: Q82172620
• Mol file: 829-10-7.mol

Synonyms:2,2-dimethyl-1-phenylbutan-1-one;2,2-Dimethylbutyrophenone;829-10-7;MFCD00102052;SCHEMBL6223670;DTXSID90381658;2,2-Dimethyl-1-phenyl-1-butanone;AKOS009157882;CS-0364891;FT-0741640

Chemical Property of 2,2-Dimethyl-1-phenylbutan-1-one

Chemical Property:

• Vapor Pressure: 0.0259mmHg at 25°C
• Boiling Point: 247.3oC at 760 mmHg
• Flash Point: 96oC
• PSA: 17.07000
• Density: 0.942g/cm3
• LogP: 3.30550
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 176

Purity/Quality:

97% ^*data from raw suppliers

2,2-Dimethylbutyrophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dimethyl-1-phenylbutan-1-one

There total 18 articles about 2,2-Dimethyl-1-phenylbutan-1-one 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: 67.0%

ethyl bromide (74-96-4) + phenyl isopropyl ketone (611-70-1) → 2,2-dimethyl-1-phenylbutanone (829-10-7)

Guidance literature:

With sodium amide; In toluene; at 70 ℃; for 19h;

Reference yield: 64.0%

1,3-dioxoisoindolin-2-yl 2,2-dimethylbutanoate + benzaldehyde (100-52-7) → 2,2-dimethyl-1-phenylbutanone (829-10-7)

Guidance literature:

With 3-(2,6-diisopropylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]thiazol-3-ium perchlorate; caesium carbonate; In dimethyl sulfoxide; at 60 ℃; for 4h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1021/jacs.9b00880

Reference yield:

2-(1,1-Dimethyl-propyl)-4,4,6-trimethyl-2-phenyl-[1,3]oxazinane → 2,2-dimethyl-1-phenylbutanone (829-10-7)

Guidance literature:

With oxalic acid;

DOI:10.1021/ja00738a038

upstream raw materials:

3,3-dimethylbutanamide

2,2-dimethyl-n-butyramide

α-t-amylbenzyl alcohol

2-methyl-1-phenyl-butan-1-one

Downstream raw materials:

1-Phenyl-2,2-dimethyl-butan-1-thion

2,2-dimethyl-1-phenyl-1-cyclobutanol

2-methyl-2-phenylpentan-3-one

(+/-)-3-methyl-3-phenyl-pentan-2-one

Refernces

• 1、 Diaz-Valenzuela, M. Belen,Phillips, Scott D.,France, Marcia B.,Gunn, Mary E.,Clarke, Matthew L.. "Enantioselective hydrogenation and transfer hydrogenation of bulky ketones catalysed by a ruthenium complex of a chiral tridentate ligand". supporting information; experimental part. p. 1227 - 1232. Retrieved 2009/08/10.
• 2、 Hanson, Mark V.. "Direct formation of secondary and tertiary alkylzinc bromides". . p. 7205 - 7208. Retrieved 2007/10/02.