4-Methoxy-3,3-dimethyl-4-oxobutanoic acid

Base Information

• Chemical Name: 4-Methoxy-3,3-dimethyl-4-oxobutanoic acid
• CAS No.: 32980-26-0
• Molecular Formula: C7H12O4
• Molecular Weight: 160.17
• Hs Code.: 2918990090
• European Community (EC) Number: 869-217-3
• DSSTox Substance ID: DTXSID40567364
• Wikidata: Q72490278
• Mol file: 32980-26-0.mol

Synonyms:4-methoxy-3,3-dimethyl-4-oxobutanoic acid;32980-26-0;1-METHYL 2,2-DIMETHYLSUCCINATE;3-Carbomethoxy-3-methylbutanoic Acid;MFCD11617811;2,2-Dimethyl succinic acid methyl ester;2,2-Dimethylsuccinic 1-methyl ester;2,2-Dimethylbutanedioic Acid 1-Methyl Ester;SCHEMBL161121;1-methyl-2,2-dimethyl succinate;DTXSID40567364;NENLLFGJFVVZEU-UHFFFAOYSA-N;3-Carbomethoxy-3-methylbutanoic acid;AKOS006317183;CS-W005844;GS-3757;2,2-Dimethylsuccinic acid 1-methyl ester;SY029784;4-methoxy-3,3-dimethyl-4-oxobutanoicacid;A5892;AM20090494;EN300-4247045;A1-00154;J-018958;Z1198342215

Chemical Property of 4-Methoxy-3,3-dimethyl-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 0.00479mmHg at 25°C
• Refractive Index: 1.444
• Boiling Point: 256.155 °C at 760 mmHg
• Flash Point: 100.614 °C
• PSA: 63.60000
• Density: 1.126 g/cm³
• LogP: 0.66030
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.07355886
• Heavy Atom Count: 11
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

3-Carbomethoxy-3-methylbutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(CC(=O)O)C(=O)OC
• Uses: 1-Methyl 2,2-dimethylsuccinate is used in the preparation of peptide amide. Used in the preparation of peptide amide as renin inhibitors.

Technology Process of 4-Methoxy-3,3-dimethyl-4-oxobutanoic acid

There total 6 articles about 4-Methoxy-3,3-dimethyl-4-oxobutanoic 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:

dimethyl 2,2-dimethylsuccinate (49827-44-3) → 2,2-dimethylbutanedioic acid 1-methyl ester (32980-26-0)

Guidance literature:

With sodium hydroxide; In ethanol;

Reference yield:

2,2-dimethylsuccinic acid (597-43-3) → 2,2-dimethylbutanedioic acid 1-methyl ester (32980-26-0)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂SO₄

2: NaOH / aq. ethanol

With sodium hydroxide; sulfuric acid; In ethanol;

Reference yield:

Methyl isobutyrate (547-63-7,133320-07-7,67505-84-4) → 2,2-dimethylbutanedioic acid 1-methyl ester (32980-26-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: lithium diisopropyl amide / tetrahydrofuran / 0.33 h / -78 - -60 °C / Inert atmosphere

1.2: 18 h / 20 °C / Inert atmosphere

2.1: potassium hydroxide; water / methanol / 2 h / 20 °C

With water; potassium hydroxide; lithium diisopropyl amide; In tetrahydrofuran; methanol;

upstream raw materials:

dimethyl 2,2-dimethylsuccinate

2-methylsuccinic acid 1-methyl ester

methyl iodide

methanol

Downstream raw materials:

methyl 2,2-dimethyl-4-(2-(4-nitrophenyl)-2-oxoethylamino)-4-oxobutanoate

α,α-Dimethyl-bernsteinsaeure-α(oder β)-methyl-<4-nitro-anilid>

2,2-dimethylsuccinic acid

Refernces

• 1、 DeVita, Robert J.,Bochis, Richard,Frontier, Alison J.,Kotliar, Andrew,Fisher, Michael H.,Schoen, William R.,Wyvratt, Matthew J.,Cheng, Kang,Chan, Wanda W.-S.,Butler, Bridget,Jacks, Thomas M.,Hickey, Gerard J.,Schleim, Klaus D.,Leung, Kwan,Chen, Zhesheng,Lee Chiu,Feeney, William P.,Cunningham, Paul K.,Smith, Roy G.. "A potent, orally bioavailable benzazepinone growth hormone secretagogue". . p. 1716 - 1728. Retrieved 2007/10/03.