Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester

Base Information

• Chemical Name: Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
• CAS No.: 14002-65-4
• Molecular Formula: C7H12O3
• Molecular Weight: 144.17
• DSSTox Substance ID: DTXSID90448694
• Nikkaji Number: J818.640E
• Wikidata: Q82267802
• Mol file: 14002-65-4.mol

Synonyms:14002-65-4;Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester;ethyl 2,2-dimethyl-3-oxopropanoate;SCHEMBL2936636;DTXSID90448694;ethyl2,2-dimethyl-3-oxopropanoate;AKOS026743464;2,2-Dimethyl-3-oxopropionic acid ethyl ester;EN300-190334

Chemical Property of Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester

Chemical Property:

• PSA: 43.37000
• LogP: 0.77460
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.078644241
• Heavy Atom Count: 10
• Complexity: 138

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl ester

There total 1 articles about Propanoic acid, 2,2-dimethyl-3-oxo-, ethyl 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:

3-hydroxy-2,2-dimethyl-propionic acid ethyl ester (14002-73-4) → ethyl 2,2-dimethyl-3-oxopropionate (14002-65-4) + 3-ethoxy-2,2-dimethyl-3-oxopropanoic acid (5471-77-2)

Guidance literature:

Reference yield: 100.0%

1-(3-fluorobenzyl)-N-(5-((1,4-cis)-4-aminocyclohexyloxy)H-pyrrolo[1,2-b]pyridazin-4-yl)-1H-indazol-5-amine + ethyl 2,2-dimethyl-3-oxopropionate (14002-65-4) → ethyl 3-((1,4-trans)-4-(4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)pyrrolo[1,2-f][1,2,4]triazin-5-yloxy)cyclohexylamino)-2,2-dimethylpropanoate

Guidance literature:

With sodium tris(acetoxy)borohydride; acetic acid; In 1,2-dichloro-ethane; at 20 ℃; for 0.333333h;

Reference yield:

ethyl 2,2-dimethyl-3-oxopropionate (14002-65-4) → 2,4,4-trimethyl-2-phosphonopentanedioic acid (67718-84-7)

Guidance literature:

Multi-step reaction with 4 steps

1: 68 percent / TiCl₄, N-methylmorpholine / tetrahydrofuran; CCl₄ / 22 h / 0 °C

2: 73 percent / H₂ / PtO₂ / ethanol / 7 h / 100 °C / 76000 Torr

3: 57 percent / NaH / dioxane / 1.) r.t., 4 h, 2.) reflux, 2 h

4: 69 percent / conc. HCl / 24 h / Heating

With 4-methyl-morpholine; hydrogenchloride; hydrogen; titanium tetrachloride; sodium hydride; platinum(IV) oxide; In tetrahydrofuran; 1,4-dioxane; tetrachloromethane; ethanol;

upstream raw materials:

3-hydroxy-2,2-dimethyl-propionic acid ethyl ester

Downstream raw materials:

4,4-Dimethyl-1-phenyl-2-pyrazolin-5-on

ethanol

methylammonium carbonate

isobutyraldehyde