3-METHYL-1-PHENYL-2-BUTANONE

Base Information

• Chemical Name: 3-METHYL-1-PHENYL-2-BUTANONE
• CAS No.: 2893-05-2
• Molecular Formula: C11H14O
• Molecular Weight: 162.232
• Hs Code.: 2914399090
• European Community (EC) Number: 220-765-6
• NSC Number: 406926
• UNII: 81804S3MKM
• DSSTox Substance ID: DTXSID40183129
• Nikkaji Number: J47.908J
• Wikidata: Q27269223
• Mol file: 2893-05-2.mol

Synonyms:1-Phenyl-3-methyl-2-butanone;3-Methyl-1-phenyl-2-butanone;Benzyl isopropyl ketone;Isopropylbenzyl ketone;NSC 406926;

Chemical Property of 3-METHYL-1-PHENYL-2-BUTANONE

Chemical Property:

• Vapor Pressure: 0.0459mmHg at 25°C
• Refractive Index: 1.5040
• Boiling Point: 237°Cat760mmHg
• Flash Point: 93.2°C
• PSA: 17.07000
• Density: 0.958g/cm³
• LogP: 2.45420
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Not miscible in water.
• 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: 143

Purity/Quality:

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

3-Methyl-1-phenyl-2-butanone >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)CC1=CC=CC=C1
• Uses: 3-Methyl-1-phenyl-2-butanone is used as pharmaceutical intermediate.

Technology Process of 3-METHYL-1-PHENYL-2-BUTANONE

There total 79 articles about 3-METHYL-1-PHENYL-2-BUTANONE 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: 93.0%

1-phenyl-3-methyl-2-butanone 2,4-dinitrophenylhydrazone (79128-81-7) → 3-methyl-1-phenylbutan-2-one (2893-05-2) + benzene-1,2,4-triamine (615-71-4)

Guidance literature:

With vanadium(II) chloride; In tetrahydrofuran; for 1h; Heating;

DOI:10.1055/s-1981-29495

Reference yield: 88.0%

1,2-epoxy-3-methyl-1-phenyl-butane (65473-81-6) → 3-methyl-1-phenylbutan-2-one (2893-05-2)

Guidance literature:

With gold(III) chloride; silver hexafluoroantimonate; In 1,4-dioxane; at 20 ℃; for 0.0833333h; regioselective reaction;

DOI:10.1016/j.tetlet.2012.07.056

Reference yield: 87.0%

bromobenzene (108-86-1,52753-63-6) + 3,3-dimethyl-1-buten-2-yl acetate (3814-40-2) → 3-methyl-1-phenylbutan-2-one (2893-05-2)

Guidance literature:

With tributyltin methoxide; dichlorobis(tri-O-tolylphosphine)palladium; In toluene; at 100 ℃; for 5h;

upstream raw materials:

1,2-epoxy-3-methyl-1-phenyl-butane

(E)-3-Ureido-but-2-enoic acid ethyl ester

3-methyl-1-phenyl-2-butanol

ethyl 4-methyl-3-oxo-2-phenylpentanoate

Downstream raw materials:

(3-methylbutyl)benzene

3-methyl-1-phenyl-butan-2-one semicarbazone

3-methyl-1-phenyl-butan-2-one oxime

4-methyl-1,2-diphenylpentan-3-one