1,3-Diacetylbenzene

Base Information

• Chemical Name: 1,3-Diacetylbenzene
• CAS No.: 6781-42-6
• Molecular Formula: C10H10O2
• Molecular Weight: 162.188
• Hs Code.: 29143990
• European Community (EC) Number: 229-842-9
• DSSTox Substance ID: DTXSID80218060
• Nikkaji Number: J81.272B
• Wikidata: Q69757073
• Mol file: 6781-42-6.mol

Synonyms:1,3-DIACETYLBENZENE;6781-42-6;1,1'-(1,3-phenylene)diethanone;m-Diacetylbenzene;1-(3-acetylphenyl)ethanone;Ethanone, 1,1'-(1,3-phenylene)bis-;Benzene-1,3-bis(acetyl);EINECS 229-842-9;MFCD00008740;M-acetylacetophenone;m-Acetyl acetophenone;1-(3-Acetylphenyl)ethan-1-one;m-diacetyl benzene;meta-diacetylbenzene;1,3-Diacetylbenzene, 97%;SCHEMBL279656;3-CH3CO-C6H4-COCH3;DTXSID80218060;1,1-(1,3-Phenylene)diethanone;AMY11160;AKOS004900787;CS-W017931;Ethanone,1,1'-(1,3-phenylene)bis-;CS-11495;SY022506;D2617;FT-0606607;A835893

Chemical Property of 1,3-Diacetylbenzene

Chemical Property:

• Appearance/Colour: Clear slightly yellow liquid after melting
• Vapor Pressure: 0.00382mmHg at 25°C
• Melting Point: 28-32 °C
• Refractive Index: 1.5485-1.5505
• Boiling Point: 280.3 °C at 760 mmHg
• Flash Point: 108.5 °C
• PSA: 34.14000
• Density: 1.063 g/cm³
• LogP: 2.09180
• Storage Temp.: 2-8°C
• Solubility.: Soluble in ethanol, benzene, chloroform.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

99%, ^*data from raw suppliers

1,3-Diacetylbenzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC(=CC=C1)C(=O)C
• General Description: 1,3-Diacetylbenzene (also known as m-diacetylbenzene) is a symmetrical diacetylaromatic compound that can undergo highly enantioselective reduction using baker's yeast (Saccharomyces cerevisiae) to yield optically active secondary alcohols with high enantiomeric purity. This biocatalytic approach provides a mild and efficient alternative to traditional chemical reduction methods, demonstrating the versatility of baker's yeast in asymmetric synthesis.

Technology Process of 1,3-Diacetylbenzene

There total 35 articles about 1,3-Diacetylbenzene 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: 97.9%

α,α'-dimethyl-1,3-benzenedimethanol (143329-81-1,143329-82-2,143394-11-0,147977-13-7,6781-44-8) → 1,3-diacetylbenzene (6781-42-6)

Guidance literature:

With phthalic acid dimethyl ester; In dichloromethane; at 0 - 20 ℃; for 2h;

Reference yield: 96.0%

m-diethylbenzene (141-93-5) → 1,3-diacetylbenzene (6781-42-6)

Guidance literature:

With pyridine; N-hydroxyphthalimide; tetrabutylammonium tetrafluoroborate; oxygen; In 2,2,2-trifluoroethanol; acetonitrile; at 35 ℃; Electrolysis;

DOI:10.1007/s11426-021-1061-x

Reference yield: 96.0%

1,3-diethynylbenzene (1785-61-1) → 1,3-diacetylbenzene (6781-42-6)

Guidance literature:

With methanesulfonic acid; iron(II) chloride tetrahydrate; In 1,2-dichloro-ethane; at 60 ℃; for 1.5h; Inert atmosphere;

DOI:10.1016/j.tetlet.2013.06.015

upstream raw materials:

ethanol

3,3'-dioxo-3,3'-m-phenylene-di-propionic acid

m-diethylbenzene

α,α'-dimethyl-1,3-benzenedimethanol

Downstream raw materials:

1,1'-(1,3-phenylene)bis(3-phenyl-2-propen-1-one)

1,3-Bis(3'-dimethylamino-propionyl)-benzol

1’,3’-dimethyl-1,3-bis-aminoguanidine phenyl hydrazone dihydrochloride

1,3-bis-(4-methylthio-2,2'-bipyridin-6-yl)benzene

Refernces

Highly enantioselective reduction of symmetrical diacetylaromatics with baker's yeast

10.1016/S0957-4166(97)00462-X

The research investigates the asymmetric reduction of various symmetrical diacetylaromatic compounds using baker's yeast (Saccharomyces cerevisiae) to obtain optically active secondary alcohols with high enantiomeric purity. The study explores the reduction of compounds such as 2,6-diacetylpyridine (la), 2,6-diacetylpyridine 1-oxide (lb), 1,2-diacetylb°enzene (lc), 1,3-diacetylbenzene (ld), 1,4-diacetylbenzene (le), 2,5-diacetylfuran (If), 2,5-diacetylthiophene (lg), and 2,5-diacetylpyrrole (lh). The researchers optimized reaction conditions to selectively produce monoalcohols over diols, achieving excellent yields and enantiomeric purities. Key chemicals involved in the research include the diacetylaromatic substrates, baker's yeast, sucrose, and various reagents used in the synthesis and analysis of the compounds, such as methoxymethoxyethyl groups, maleic acid, hydrogen peroxide, oxalyl chloride, dimethyl sulfoxide, and triethylamine. The study highlights the effectiveness of baker's yeast as a biocatalyst for enantioselective reductions under mild conditions, offering a valuable alternative to traditional chemical methods.

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