3-Methyl-2-oxo-butyric acid benzyl ester

Base Information

• Chemical Name: 3-Methyl-2-oxo-butyric acid benzyl ester
• CAS No.: 76585-78-9
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• European Community (EC) Number: 878-491-3
• DSSTox Substance ID: DTXSID90457241
• Nikkaji Number: J1.723.925B
• Wikidata: Q82280012
• Mol file: 76585-78-9.mol

Synonyms:benzyl 3-methyl-2-oxobutanoate;76585-78-9;3-Methyl-2-oxo-butyric acid benzyl ester;Butanoic acid, 3-methyl-2-oxo-, phenylmethyl ester;benzyl3-methyl-2-oxobutanoate;SCHEMBL306311;benzyl 3-methyl-2-oxobutyrate;benzyl 3-methyl-2-ketobutyrate;DTXSID90457241;KKLBVJNMBJECIO-UHFFFAOYSA-N;2-Oxo-3-methylbutyric acid benzyl ester;EN300-344868

Chemical Property of 3-Methyl-2-oxo-butyric acid benzyl ester

Chemical Property:

• Boiling Point: 307.2±21.0 °C(Predicted)
• PSA: 43.37000
• Density: 1.089±0.06 g/cm3(Predicted)
• LogP: 1.95490
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 227

Purity/Quality:

benzyl3-methyl-2-oxobutanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)C(=O)OCC1=CC=CC=C1

Technology Process of 3-Methyl-2-oxo-butyric acid benzyl ester

There total 1 articles about 3-Methyl-2-oxo-butyric acid benzyl ester 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: 82.0%

sodium 3-methyl-2-oxobutyrate (3715-29-5) + benzyl alcohol (100-51-6,185532-71-2) → phenylmethyl 3-methyl-2-oxobutanoate (76585-78-9)

Guidance literature:

With thionyl chloride; at 0 ℃; for 0.5h;

DOI:10.1002/1522-2675(20011219)84:12<3766::AID-HLCA3766>3.0.CO;2-Z

Reference yield: 87.0%

phenylmethyl 3-methyl-2-oxobutanoate (76585-78-9) → (+/-)-2-hydroxy-3-methylbutyric acid benzyl ester (2441-07-8)

Guidance literature:

phenylmethyl 3-methyl-2-oxobutanoate; With sodium tris(acetoxy)borohydride; In ethanol; at 20 ℃; for 22.0833h;

With sodium hydrogencarbonate; In ethanol; water; pH=9;

Reference yield: 48.0%

D-phenyllactic acid (828-01-3,7326-19-4,20312-36-1,156-05-8) + phenylmethyl 3-methyl-2-oxobutanoate (76585-78-9) → phenylmethyl (2R,5R)-2-(1-methylethyl)-4-oxo-5-(phenylmethyl)-1,3-dioxolane-2-carboxylate + phenylmethyl (2S,5R)-2-(1-methylethyl)-4-oxo-5-(phenylmethyl)-1,3-dioxolane-2-carboxylate (408516-36-9)

Guidance literature:

With boron trifluoride diethyl etherate; at 20 ℃; for 2h;

DOI:10.1002/1522-2675(20011219)84:12<3766::AID-HLCA3766>3.0.CO;2-Z

upstream raw materials:

sodium 3-methyl-2-oxobutyrate

benzyl alcohol

Downstream raw materials:

phenylmethyl (2S,5R)-2-(1-methylethyl)-4-oxo-5-(phenylmethyl)-1,3-dioxolane-2-carboxylate

phenylmethyl (2S,5Z)-2-(1-methylethyl)-4-oxo-5-(phenylmethylene)-1,3-dioxolane-2-carboxylate

phenylmethyl (2R,4S)-4-bromo-2-(1-methylethyl)-5-oxo-4-(phenylmethyl)-1,3-dioxolane-2-carboxylate

2-[2-((4R,6R)-6-tert-Butoxycarbonylmethyl-2,2-dimethyl-[1,3]dioxan-4-yl)-ethylamino]-3-methyl-butyric acid benzyl ester

Refernces