3-Methyl-4-phenylbutan-2-one

Base Information

• Chemical Name: 3-Methyl-4-phenylbutan-2-one
• CAS No.: 2550-27-8
• Deprecated CAS: 94942-91-3
• Molecular Formula: C₁₁H₁₄O
• Molecular Weight: 162.232
• Hs Code.: 2914399090
• European Community (EC) Number: 219-849-5
• DSSTox Substance ID: DTXSID30883863
• Nikkaji Number: J192.045F
• Mol file: 2550-27-8.mol

Synonyms:3-Methyl-4-phenylbutan-2-one;2550-27-8;3-Methyl-4-phenyl-2-butanone;2-Butanone, 3-methyl-4-phenyl-;AI3-24790;EINECS 219-849-5;SCHEMBL416368;YEHRTTZJTORGJL-UHFFFAOYSA-;DTXSID30883863;CAA55027;MFCD00489841;AKOS010223878;DS-16642;CS-0154058;Y10616;A877566

Chemical Property of 3-Methyl-4-phenylbutan-2-one

Chemical Property:

• Vapor Pressure: 0.0486mmHg at 25°C
• Melting Point: 104-105 °C
• Refractive Index: 1.498
• Boiling Point: 236 °C at 760 mmHg
• Flash Point: 96.2 °C
• PSA: 17.07000
• Density: 0.958g/cm³
• LogP: 2.45420
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 145

Purity/Quality:

97% ^*data from raw suppliers

3-Methyl-4-phenylbutan-2-one 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CC=CC=C1)C(=O)C

Technology Process of 3-Methyl-4-phenylbutan-2-one

There total 155 articles about 3-Methyl-4-phenylbutan-2-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: 92.0%

(E)-3-methyl-4-phenyl-3-buten-2-one (42968-14-9) → 3-methyl-4-phenylbutan-2-one (21869-55-6,29393-17-7,94942-91-3,2550-27-8)

Guidance literature:

With phenylsilane; C₃H₇CuF*FH; In tetrahydrofuran; at 20 ℃; for 12h; chemoselective reaction; Inert atmosphere;

DOI:10.1002/anie.202001733

Reference yield: 90.0%

iodobenzene (591-50-4) + 3-methyl-3-buten-2-ol (10473-14-0) → 3-methyl-4-phenylbutan-2-one (21869-55-6,29393-17-7,94942-91-3,2550-27-8)

Guidance literature:

With tetrabutylammomium bromide; sodium hydrogencarbonate; palladium dichloride; at 120 ℃; for 24h;

DOI:10.1016/S0022-328X(01)01149-4

Reference yield: 88.0%

3-Methyl-3-buten-2-one (814-78-8,25988-32-3) + trimethyl(phenyl)stannane (934-56-5) → 3-methyl-4-phenylbutan-2-one (21869-55-6,29393-17-7,94942-91-3,2550-27-8)

Guidance literature:

With water; bis(acetonitrile)(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; In tetrahydrofuran; at 60 ℃; for 5h;

DOI:10.1016/S0040-4020(01)01128-0

upstream raw materials:

(E)-3-methyl-4-phenyl-3-buten-2-one

3-Methyl-3-buten-2-one

benzene

3-methyl-4-phenylbutan-2-ol

Downstream raw materials:

N-acetylamphetamine

(2-methylbutane-1,3-diyl)dibenzene

5-methyl-2,4-dioxo-6-phenylhexanoic acid ethyl ester

(S)-1-phenyl-propan-2-ol acetate