4-Hydroxy-3-methyl-2-butanone

Base Information

• Chemical Name: 4-Hydroxy-3-methyl-2-butanone
• CAS No.: 3393-64-4
• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 102.133
• Hs Code.: 2914400090
• European Community (EC) Number: 222-238-6
• NSC Number: 62078
• DSSTox Substance ID: DTXSID80871018
• Nikkaji Number: J180E
• Mol file: 3393-64-4.mol

Synonyms:4-HYDROXY-3-METHYL-2-BUTANONE;3393-64-4;4-Hydroxy-3-methylbutan-2-one;2-Butanone, 4-hydroxy-3-methyl-;4-Hydroxy-3-methyl-butan-2-one;3-(Hydroxymethyl)-2-butanone;2-Butanone, 4-hydroxy-3-methyl-, (+)-;EINECS 222-238-6;AI3-04080;SCHEMBL422046;3-methyl-4-hydroxy-2-butanone;VVSRECWZBBJOTG-UHFFFAOYSA-;DTXSID80871018;CHEBI:167070;NSC62078;MFCD00004739;NSC 62078;NSC-62078;AKOS006227961;AS-6244;CS-0132490;FT-0694576;EN300-7138115;4-Hydroxy-3-methyl-2-butanone, 65%, technical grade

Chemical Property of 4-Hydroxy-3-methyl-2-butanone

Chemical Property:

• Vapor Pressure: 0.153mmHg at 25°C
• Melting Point: 2.5°C (estimate)
• Refractive Index: n20/D 1.438(lit.)
• Boiling Point: 189.8°Cat760mmHg
• PKA: 14.44±0.10(Predicted)
• Flash Point: 60.8°C
• PSA: 37.30000
• Density: 0.962g/cm³
• LogP: 0.20380
• Sensitive.: Hygroscopic
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068079557
• Heavy Atom Count: 7
• Complexity: 68.5

Purity/Quality:

99% ^*data from raw suppliers

4-Hydroxy-3-methyl-2-butanone ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CO)C(=O)C
• Uses: Protonated diacetone alcohol and protonated 4- hydroxy-3-methyl-2-butanone undergo ?vinylation? and colli- sion-induced dehydration as the only primary reactions, the product of the former reaction consisting of up to 40% of the total product ion distribution.

Technology Process of 4-Hydroxy-3-methyl-2-butanone

There total 22 articles about 4-Hydroxy-3-methyl-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: 90.0%

rac-4-(benzyloxy)-3-methylbutan-2-one (176848-43-4) → 4-hydroxy-3-methyl-2-butanone (3393-64-4,497922-30-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; under 760 Torr; Ambient temperature;

DOI:10.1016/0040-4039(96)00312-7

Reference yield: 40.0%

2-methyl-2-(2-hydroxy-1-methylethyl)-1,3-dithiane (98051-59-3) → 4-hydroxy-3-methyl-2-butanone (3393-64-4,497922-30-2)

Guidance literature:

With zinc dibromide; In methanol; dichloromethane; at 20 ℃; for 24h;

DOI:10.1021/ol016037l

Reference yield: 25.7%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + butanone (78-93-3) → 4-hydroxy-3-methyl-2-butanone (3393-64-4,497922-30-2)

Guidance literature:

With sodium hydroxide; In water; at 40 ℃; for 0.666667h;

upstream raw materials:

3-Methyl-3-buten-2-one

formaldehyd

butanone

3-oxo-2,2-bis-(hydroxymethyl)butane

Downstream raw materials:

3,4,7,8-Tetramethyl-o-phenanthrolin

4-<4-Chlor-anilino>-3-methyl-butanon-(2)

Toluene-4-sulfonic acid 2-methyl-3-oxo-butyl ester

3-Methyl-3-buten-2-one

Refernces

• 1、 Rutowski,Dimitrijewa. "-". . p. 535. Retrieved 1941.
• 2、 -. "DITHIOLAN-3-YLPENTANOATE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THE TREATMENT OF PAIN". Page/Page column 12; 13. . Retrieved 2015/09/23.