4,4-Dimethyl-3-oxopentanoic acid

Base Information

• Chemical Name: 4,4-Dimethyl-3-oxopentanoic acid
• CAS No.: 72531-41-0
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• DSSTox Substance ID: DTXSID00502216
• Nikkaji Number: J1.084.444D
• Wikidata: Q82355066

Synonyms:4,4-dimethyl-3-oxopentanoic acid;72531-41-0;pivaloylacetic acid;SCHEMBL954279;DTXSID00502216;AKOS006271719;CS-0373252

Chemical Property of 4,4-Dimethyl-3-oxopentanoic acid

Chemical Property:

• PSA: 54.37000
• LogP: 1.07630
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 153

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4-Dimethyl-3-oxopentanoic acid

There total 1 articles about 4,4-Dimethyl-3-oxopentanoic acid 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: 18.0%

1--2,2-dimethylcyclopropanol (77320-47-9) → 3,3-dimethyl-butan-2-one (75-97-8) + 4,4-Dimethyl-3-oxo-pentanoic Acid (72531-41-0)

Guidance literature:

With sodium hydroxide; at 30 ℃; for 26h;

DOI:10.1021/jo00327a017

Reference yield: 94.0%

4,4-Dimethyl-3-oxo-pentanoic Acid (72531-41-0) + (RS,E)-(-)-N-(3-phenylpropyl)idene-tert-butanesulfinamide (336105-29-4) → (5R,RS)-5-amino-N-(tert-butanesulfinyl)-2,2-dimethyl-7-phenylheptan-3-one

Guidance literature:

4,4-Dimethyl-3-oxo-pentanoic Acid; With lithium hydroxide; In tetrahydrofuran; methanol; at 0 - 23 ℃;

(R_S,E)-(-)-N-(3-phenylpropyl)idene-tert-butanesulfinamide; In tetrahydrofuran; methanol; at 23 ℃; for 1h; diastereoselective reaction;

DOI:10.1021/acs.joc.7b01178

Reference yield: 85.0%

4,4-Dimethyl-3-oxo-pentanoic Acid (72531-41-0) + N-benzyl-4-methyl-2-(phenylethynyl)phenylamine (1380395-15-2) → N-benzyl-N-[4-methyl-2-(phenylethynyl)phenyl]-2-pivaloylacetamide

Guidance literature:

With dicyclohexyl-carbodiimide; In chloroform; at 20 ℃; for 16h;

DOI:10.1055/s-0035-1562434

upstream raw materials:

1--2,2-dimethylcyclopropanol

Downstream raw materials:

4,4-dimethyl-1,1-diphenylpentan-3-one

(R)-N-(4,4-dimethyl-3-oxo-1-phenylpentyl)-4-methoxybenzenesulfonamide

N-(4,4-dimethyl-3-oxo-1-phenylpentyl)-4-methylbenzenesulfonamide

5-benzyl-2,2,5-trimethylhept-6-en-3-one

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