4-(Trimethylammonio)butanoate

Base Information

• Chemical Name: 4-(Trimethylammonio)butanoate
• CAS No.: 407-64-7
• Molecular Formula: C7H15NO2
• Molecular Weight: 145.202
• European Community (EC) Number: 609-863-3
• UNII: HD7GI3HY9Q
• DSSTox Substance ID: DTXSID00961102
• Wikidata: Q27073962
• Metabolomics Workbench ID: 39059
• ChEMBL ID: CHEMBL2074645
• Mol file: 407-64-7.mol

Synonyms:4-N-trimethylammonium butyrate;4-trimethylaminobutyrate;butyrobetaine;deoxy-carnitine;deoxycarnitine;gamma-butyrobetaine

Chemical Property of 4-(Trimethylammonio)butanoate

Chemical Property:

• Vapor Pressure: 0-3031.3Pa at 20-25℃
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 40.13000
• Density: g/cm³
• LogP: -0.77730
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 145.110278721
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[N+](C)(C)CCCC(=O)[O-]

Technology Process of 4-(Trimethylammonio)butanoate

There total 19 articles about 4-(Trimethylammonio)butanoate 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: 100.0%

4-N,N,N-trimethylammonium-n-butylic acid ethyl ester bromide (68367-39-5) → 4-aminobutyric acid betaine (407-64-7)

Guidance literature:

With water;

DOI:10.1016/j.tet.2007.10.060

Reference yield:

γ-butyrobetaine methyl ester (14075-13-9) → 4-aminobutyric acid betaine (407-64-7)

Guidance literature:

With hydrogenchloride; In water; at 80 ℃; for 16h; under 760.051 Torr; Temperature;

Reference yield:

C7H15NO2*HO(1-)*K(1+) → 4-aminobutyric acid betaine (407-64-7)

Guidance literature:

With carbon dioxide; In ethanol; at 15 - 20 ℃; pH=~ 8 - 8.5; Product distribution / selectivity;

upstream raw materials:

γ-butyrobetaine ethyl ester

4-N,N,N-trimethylammonium-n-butylic acid ethyl ester bromide

(3-carboxy-allyl)-trimethyl-ammonium; chloride

4-dimethylamino-butyric acid

Downstream raw materials:

4-butanolide

trimethylamine

4-hydroxybutanoic acid

γ-butyrobetaine methyl ester

Refernces

• 1、 -. "Method of preparing butyl betaine". Paragraph 0020; 0022; 0024; 0026; 0028; 0030. . Retrieved 2018/04/26.
• 2、 Koumoto, Kazuya,Ochiai, Hirofumi,Sugimoto, Naoki. "Structural effect of synthetic zwitterionic cosolutes on the stability of DNA duplexes". . p. 168 - 174. Retrieved 2008/03/28.