3594-36-3

Basic information

• Product Name: 1,3-Propanedione, 1,3-bis(4-methylphenyl)-
• Synonyms: 1,3-Propanedione, 1,3-bis(4-methylphenyl)-;1,3-bis(4-methylphenyl)propane-1,3-dione;1,3-bis(4-methylphenyl)-1,3-propanedione
• CAS NO: 3594-36-3
• Molecular Formula: C₁₇H₁₆O₂
• Molecular Weight: 252.31
• Mol File: 3594-36-3.mol
• Article Data: 29

Chemical Properties

• Melting Point: 125-127 °C
• Boiling Point: 425.3°Cat760mmHg
• Flash Point: 159°C
• Appearance: /
• Density: 1.099g/cm³
• Vapor Pressure: 1.93E-07mmHg at 25°C
• Refractive Index: 1.572
• PKA: 9.49±0.13(Predicted)
• CAS DataBase Reference: 1,3-Propanedione, 1,3-bis(4-methylphenyl)-(CAS DataBase Reference)
• NIST Chemistry Reference: 1,3-Propanedione, 1,3-bis(4-methylphenyl)-(3594-36-3)
• EPA Substance Registry System: 1,3-Propanedione, 1,3-bis(4-methylphenyl)-(3594-36-3)

Safety Data

• Hazardous Substances Data: 3594-36-3(Hazardous Substances Data)

Usage

Chemical compound

Yes

Use

Flavoring agent in food and beverage production

Responsible for

Buttery flavor and aroma in certain food products

Examples of food products

Popcorn, margarine, and butter-flavored snacks

Health concerns

Linked to respiratory issues in workers at microwave popcorn and flavoring manufacturing factories

Efforts made

Limiting the use and concentration of diacetyl in food products due to health concerns

InChI:InChI=1/C17H16O2/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3

Upstream product

• 99-75-2 4-methyl-benzoic acid methyl ester 
• 122-00-9 para-methylacetophenone 
• 97691-66-2 1,3-bis(4-methylphenyl)prop-2-yn-1-one 
• 832737-81-2 2-chloro-1,3-bis(4′-methyl-phenyl)-1,3-propanedione 
• 62375-98-8 1,3-di(4-methylphenyl)propane-1,3-dione 
• 874-60-2 4-methyl-benzoyl chloride 
• 99-94-5 p-Toluic acid 
• 109-77-3 malononitrile 
• 104-87-0 4-methyl-benzaldehyde 
• 13565-37-2 trans-4,4'-dimethylchalcone 
• 7446-70-0 aluminium trichloride 
• 108-88-3 toluene 
• 1663-67-8 malonoyl dichloride 
• 123-54-6 acetylacetone 

Downstream Products

• 81668-46-4 1-benzyl-4,6-di-p-tolylpyrimidin-2(1H)-one 
• 94104-37-7 3-((E)-3-Oxo-1,3-di-p-tolyl-propenylamino)-3-phenyl-propionic acid ethyl ester 
• 85231-83-0 p-Tolyl-(4-p-tolyl-[1,2,5]thiadiazol-3-yl)-methanone 
• 105141-03-5 2-diazo-1,3-bis(4-methylphenyl)propane-1,3-dione 
• 112055-25-1 2,4-bis(p-tolyl)-3H-1,5-benzodiazepine 
• 1127405-03-1 1-(morpholin-4-yl)-2-(p-tolyl)ethane-1,2-dione 
• 61737-10-8 1-(p-tolyl)-2-(p-tolylthio)ethan-1-one 
• 170647-13-9 2,4-bis-(4-methylbenzoyl)-1,5-di-p-tolylpentane-1,5-dione 
• 81668-61-3 3-ethyl-3,6-dihydro-1-methyl-2-oxo-6-(1,2-dihydro-2-oxo-4,6-di-p-tolylpyrimidinylmethyl)-4,6-di-p-tolylpyrimidin-2(1H)-one 
• 81668-60-2 3,6-dihydro-1,3-dimethyl-6-(1,2-dihydro-2-oxo-4,6-di-p-tolylpyrimidinylmethyl)-4,6-di-p-tolylpyrimidin-2(1H)-one 
• 81668-57-7 1-(α-deuteriobenzyl)-4,6-di-p-tolylpyrimidin-2(1H)-one 

Relevant articles and documents

Visible and Near-Infrared Emission from Lanthanoid β-Triketonate Assemblies Incorporating Cesium Cations

The reaction of the β-triketonate ligands tris(4-methylbenzoyl)methanide and tribenzoylmethanide with the trivalent lanthanoids Eu3+, Er3+, and Yb3+ in the presence of Cs+ afforded polymeric structures where the

A metal-free strategy for the cross-dehydrogenative coupling of 1,3-dicarbonyl compounds with 2-methoxyethanol

Here, we report a metal-free approach for the construction of methylene-bridged bis-1,3-dicarbonyl compounds via cross-dehydrogenative coupling of 1,3-dicarbonyl compounds with 2-methoxyethanol. In addition, we have extended this methodology to synthesize tetra-substituted pyridine derivatives using 1,3-dicarbonyl, 2-methoxyethanol and NH4OAc in one step. The key advantages include accepting a wide range of substrates, utilizing O2 as the sole oxidant, and synthesizing biologically active compounds such as 1,4-dihydropyridine and pyrazole. This journal is

Ag-Catalyzed Insertion of Alkynyl Carbenes into C-C Bonds of β-Ketocarbonyls: A Formal C(sp2) Insertion

Here we report a silver-catalyzed alkynyl carbene insertion into β-ketocarbonyls using alkynyl N-nosylhydrazones as alkynyl carbene precursors, which provides access to trisubstituted allenyl ketones. This reaction represents the first example of an alkynyl carbene insertion into a C-C σ bond, affording products homologated with an sp2 carbon center. The products are useful substrates for further transformations. Experimental investigations and theoretical calculations suggest the reaction proceeds through a stepwise enol cyclopropanation/retro-aldol pathway.