3-Methyl-1,2-diphenylbutan-1-one

Base Information

• Chemical Name: 3-Methyl-1,2-diphenylbutan-1-one
• CAS No.: 13742-09-1
• Molecular Formula: C17H18O
• Molecular Weight: 238.329
• European Community (EC) Number: 653-857-3
• NSC Number: 159041
• DSSTox Substance ID: DTXSID30303556
• Mol file: 13742-09-1.mol

Synonyms:13742-09-1;3-methyl-1,2-diphenylbutan-1-one;NSC159041;SCHEMBL3092001;DTXSID30303556;3-methyl-1,2-diphenyl-1-butanone;AKOS024323768;NSC-159041

Chemical Property of 3-Methyl-1,2-diphenylbutan-1-one

Chemical Property:

• Vapor Pressure: 5.2E-05mmHg at 25°C
• Boiling Point: 347.9°Cat760mmHg
• Flash Point: 147.7°C
• PSA: 17.07000
• Density: 1.025g/cm³
• LogP: 4.30910
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 238.135765193
• Heavy Atom Count: 18
• Complexity: 257

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Methyl-2-phenyl-butyrophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C1=CC=CC=C1)C(=O)C2=CC=CC=C2

Technology Process of 3-Methyl-1,2-diphenylbutan-1-one

There total 10 articles about 3-Methyl-1,2-diphenylbutan-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: 95.0%

bromobenzene (108-86-1,52753-63-6) + 3-methyl-1-phenylbutan-1-one (582-62-7) → 3-methyl-1,2-diphenylbutan-1-one (13742-09-1)

Guidance literature:

With [t-BuPheBox-Me₂]PdBr; sodium t-butanolate; In toluene; at 70 ℃; for 1h; Inert atmosphere;

DOI:10.1039/c1cc12071a

Reference yield: 55.0%

(-)-2-amino-3-methyl-1,1-diphenylbutanol (57728-40-2) → 3-methyl-1,2-diphenylbutan-1-one (13742-09-1)

Guidance literature:

With acetic acid; sodium nitrite; In tetrahydrofuran; water; at 0 - 20 ℃; for 1.5h; Inert atmosphere;

DOI:10.1021/jacs.7b05071

Reference yield:

iodobenzene (591-50-4) → 3-methyl-1,2-diphenylbutan-1-one (13742-09-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: isopropylmagnesium chloride / tetrahydrofuran / 0.5 h / -10 - 0 °C / Inert atmosphere

1.2: 1 h / -5 - 10 °C / Inert atmosphere

2.1: sodium nitrite; acetic acid / tetrahydrofuran; water / 1.5 h / 0 - 20 °C / Inert atmosphere

With isopropylmagnesium chloride; acetic acid; sodium nitrite; In tetrahydrofuran; water;

DOI:10.1021/jacs.7b05071

upstream raw materials:

phenyl benzyl ketone

isopropyl bromide

bromobenzene

3-methyl-1-phenylbutan-1-one

Downstream raw materials:

benzophenone