Methyl 3,3-dimethyl-5-oxovalerate

Base Information

• Chemical Name: Methyl 3,3-dimethyl-5-oxovalerate
• CAS No.: 77514-26-2
• Molecular Formula: C8H14 O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• European Community (EC) Number: 278-704-4
• DSSTox Substance ID: DTXSID00998711
• Nikkaji Number: J309.400F
• Wikidata: Q82991452
• Mol file: 77514-26-2.mol

Synonyms:77514-26-2;Methyl 3,3-dimethyl-5-oxovalerate;methyl 3,3-dimethyl-5-oxopentanoate;EINECS 278-704-4;3,3-dimethyl-5-oxopentanoic acid methyl ester;SCHEMBL2474211;DTXSID00998711;POSHLXMCOVQXJC-UHFFFAOYSA-N;3,3-dimethyl-5-oxo-pentanoic acid methyl ester

Chemical Property of Methyl 3,3-dimethyl-5-oxovalerate

Chemical Property:

• Vapor Pressure: 0.151mmHg at 25°C
• Boiling Point: 215°C at 760 mmHg
• Flash Point: 84.8°C
• PSA: 43.37000
• Density: 0.979g/cm³
• LogP: 1.16470
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC=O)CC(=O)OC

Technology Process of Methyl 3,3-dimethyl-5-oxovalerate

There total 5 articles about Methyl 3,3-dimethyl-5-oxovalerate 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: 71.0%

methyl 3,3-dimethyl-5-hydroxypentanoate (98560-83-9) → 3,3-dimethyl-5-oxopentanoic acid methyl ester (77514-26-2)

Guidance literature:

With Celite; pyridinium chlorochromate; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1016/S0022-1139(00)81186-0

Reference yield: 63.0%

pyridine N-oxide (694-59-7) + 5-bromo-3,3-dimethylpentanoic acid-methyl ester (180304-63-6) → 3,3-dimethyl-5-oxopentanoic acid methyl ester (77514-26-2)

Guidance literature:

With ammonium carbonate; sodium hydrogencarbonate; In water; toluene;

Reference yield: 52.0%

methyl 3,3-dimethyl-5-phenylthiopentanoate (77514-25-1) → 3,3-dimethyl-5-oxopentanoic acid methyl ester (77514-26-2)

Guidance literature:

upstream raw materials:

palladium diacetate

methyl 3,3-dimethyl-4-penteneoate

methyl 3,3-dimethyl-5-hydroxypentanoate

2,2-dimethyl-propane-1,3-dicarboxylic acid monomethyl ester

Downstream raw materials:

(Z)-6-[4-((Z)-5-Methoxycarbonyl-4,4-dimethyl-pent-1-enyl)-phenyl]-3,3-dimethyl-hex-5-enoic acid methyl ester

methyl 8-benzyloxy-3,3-dimethyl-5-octenoate

methyl 3,3-dimethyl-8-(p-toluenesulfonyloxy)octanoate

methyl 8-benzyloxy-3,3-dimethyloctanoate