Ethyl 5-methyl-2,4-dioxohexanoate

Base Information

• Chemical Name: Ethyl 5-methyl-2,4-dioxohexanoate
• CAS No.: 64195-85-3
• Molecular Formula: C9H14 O4
• Molecular Weight: 186.208
• Hs Code.: 2918300090
• European Community (EC) Number: 264-728-2
• DSSTox Substance ID: DTXSID20982738
• Nikkaji Number: J310.076F
• Wikidata: Q82969558
• Mol file: 64195-85-3.mol

Synonyms:Ethyl 5-methyl-2,4-dioxohexanoate;64195-85-3;Ethyl 2,4-dioxo-5-methylhexanoate;EINECS 264-728-2;5-METHYL-2,4-DIOXO-HEXANOIC ACID ETHYL ESTER;Hexanoic acid,5-methyl-2,4-dioxo-, ethyl ester;SCHEMBL3404242;DTXSID20982738;HBJPUWYQVWIKSD-UHFFFAOYSA-N;ethyl-2,4-dioxo-5-methylhexanoate;BBL030731;ethyl 5-methyl-2,4-dioxo-hexanoate;MFCD07323638;STL356467;AKOS000136436;GS-5475;5-methyl-2,4-dioxohexanoic acid ethyl ester;CS-0145745;FT-0724852;EN300-13758;A834670;Z94599197;F8881-1017

Chemical Property of Ethyl 5-methyl-2,4-dioxohexanoate

Chemical Property:

• Vapor Pressure: 7.22E-05mmHg at 25°C
• Boiling Point: 306.4°C at 760 mmHg
• PKA: 6.79±0.46(Predicted)
• Flash Point: 117.9°C
• PSA: 60.44000
• Density: 1.101g/cm³
• LogP: 0.73380
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 186.08920892
• Heavy Atom Count: 13
• Complexity: 218

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-methyl-2,4-dioxohexanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C(C)C
• Uses: Ethyl 2,4-dioxo-5-methylhexanoate is used as a pharmaceutical intermediate.

Technology Process of Ethyl 5-methyl-2,4-dioxohexanoate

There total 4 articles about Ethyl 5-methyl-2,4-dioxohexanoate 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: 100.0%

3-methyl-butan-2-one (563-80-4) + oxalic acid diethyl ester (95-92-1) → ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3)

Guidance literature:

With sodium; In ethanol; at 0 - 80 ℃; for 2h;

Reference yield:

oxalic acid diethyl ester (95-92-1) → ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3)

Guidance literature:

With hydrogenchloride; In 3-methyl-butan-2-one; ethanol; ethyl acetate;

Reference yield:

→ ethyl 2,4-dioxo-5-methylhexanoate (64195-85-3) + 5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid ethyl ester (78208-72-7)

Guidance literature:

upstream raw materials:

3-methyl-butan-2-one

oxalic acid diethyl ester

Downstream raw materials:

ethyl 5-isopropyl-1,2-oxazole-3-carboxylate

5-(1-methylethyl)-1H-pyrazole-3-carboxylic acid ethyl ester

Ethyl 2-[3-fluoro-4-(4-methyl-imidazol-1-yl)-phenylamino]-6-isopropyl-pyrimidine-4-carboxylate

C₂₃H₃₀N₂O₂