3-Phenylbutan-2-one

Base Information

• Chemical Name: 3-Phenylbutan-2-one
• CAS No.: 769-59-5
• Molecular Formula: C10H12O
• Molecular Weight: 148.205
• Hs Code.: 2914399090
• European Community (EC) Number: 212-212-2
• NSC Number: 33953,33705
• DSSTox Substance ID: DTXSID801315573
• Nikkaji Number: J126.150I
• Mol file: 769-59-5.mol

Synonyms:3-Phenylbutan-2-one;769-59-5;3-Phenyl-2-butanone;2-Butanone, 3-phenyl-;EINECS 212-212-2;NSC33953;3-phenyl-butan-2-one;3-Phenyl-2-butanone #;SCHEMBL85843;1-Methyl-1-phenyl-2-propanone;DTXSID801315573;NSC33705;NSC 33705;NSC 33953;NSC-33705;NSC-33953;AKOS014313150;FT-0616328;EN300-96836;F87554;Z1255383314

Chemical Property of 3-Phenylbutan-2-one

Chemical Property:

• Vapor Pressure: 0.227mmHg at 25°C
• Refractive Index: 1.5
• Boiling Point: 207.3 °C at 760 mmHg
• Flash Point: 80.8 °C
• PSA: 17.07000
• Density: 0.967 g/cm³
• LogP: 2.37910
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 134

Purity/Quality:

98%min ^*data from raw suppliers

3-phenylbutan-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Phenylbutan-2-one

There total 122 articles about 3-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: 96.0%

1-phenyl-acetone (103-79-7,136675-26-8) + methyl iodide (74-88-4) → 3-phenyl-butan-2-one (769-59-5)

Guidance literature:

With sodium hydroxide; tetrakis(hexylsulfinylmethyl)methane; for 0.65h;

DOI:10.1246/cl.1982.1421

Reference yield: 95.0%

2-phenyl-2,3-butanediol (90925-49-8) → 3-phenyl-butan-2-one (769-59-5)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; at 20 ℃; for 1h; regioselective reaction; Inert atmosphere;

DOI:10.1021/acs.orglett.7b01679

Reference yield: 95.0%

methanol (67-56-1) + 1-phenyl-acetone (103-79-7,136675-26-8) → 3-phenyl-butan-2-one (769-59-5)

Guidance literature:

With C₂₁H₁₇ClN₅ORu⁽¹⁺⁾*Cl^(1-); potassium tert-butylate; at 85 ℃; for 24h; regioselective reaction; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube;

DOI:10.1021/acs.orglett.7b02105

upstream raw materials:

3-phenylbut-3-en-2-one

2,2-dimethyl-3-phenyloxirane

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

1-phenyl-1,2-dimethyloxirane

Downstream raw materials:

3,3-diphenylbutan-2-one

2-methyl-2-phenylbutan-3-one

2-methyl-3-phenyl-butan-2-ol

methyl-5 phenyl-4 dithiole-1,2 thione-3

Refernces

• 1、 Deng, Tianning,Mazumdar, Wrickban,Ford, Russell L.,Jana, Navendu,Izar, Ragda,Wink, Donald J.,Driver, Tom G.. "Oxidation of Nonactivated Anilines to Generate N-Aryl Nitrenoids". supporting information. p. 4456 - 4463. Retrieved 2020/03/05.
• 2、 Laktsevich-Iskryk, Marharyta V.,Varabyeva, Nastassia A.,Kazlova, Volha V.,Zhabinskii, Vladimir N.,Khripach, Vladimir A.,Hurski, Alaksiej L.. "Visible-Light-Promoted Catalytic Ring-Opening Isomerization of 1,2-Disubstituted Cyclopropanols to Linear Ketones". . p. 2431 - 2434. Retrieved 2020/04/20.