Betaine monohydrate - ≥99% , CAS No.590-47-6

CAS: 590-47-6 Cat. No.: B106221 Molecular Weight: 135.16 Beilstein Registry Number: 3626258 EC Number: 209-684-7

GRADE & PURITY ≥99%

Synonyms

2-(trimethylammonio)acetate hydrate | 1-carboxy-n,n,n-trimethylmethanaminium hydroxide | glycine betaine hydrate

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Betaine is a zwitterionic quaternary ammonium compound and is mainly present in animals, microorganisms and plants. It is one of the main constituent of several food items like wheat, shellfish, spinach and sugar beets. It is also termed as trimethylglycine, lycine, glycine betaine and oxyneurine. Betaine is a methyl derivative of glycine. It has a molecular mass of 117.2

Specifications

Synonyms

2-(trimethylammonio)acetate hydrate | 1-carboxy-n, n, n-trimethylmethanaminium hydroxide | glycine betaine hydrate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504755730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755730
• Canonical Smiles: C[N+](C)(C)CC(=O)O.[OH-]
• IUPAC Name: carboxymethyl(trimethyl)azanium;hydroxide
• InChIKey: NJZRLXNBGZBREL-UHFFFAOYSA-N
• INCHI: 1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
• Isomeric SMILES: C[N+](C)(C)CC(=O)O.[OH-]
• WGK Germany: 1
• Molecular Weight: 135.16
• Beilstein: 3626258
• Reaxy-Rn: 3713540
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3713540&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tetraalkylammonium salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic salts Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Quaternary ammonium salt - Tetraalkylammonium salt - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic hydroxide - Organic nitrogen compound - Carbonyl group - Amine - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 135.160 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 135.09 Da
• Monoisotopic Mass: 135.09 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 93.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

References

1. Xiao Yuanxiang, Duan Panpan, Shen Guokang, Zheng Weishi, Fu Jiajia, Xu Qingbo, Fu Feiya, Liu Xiangdong.  (2022)  Durably Antibacterial Cotton Fabric Prepared by a Combination of Betaine and Carboxymethyl Chitosan.  FIBERS AND POLYMERS,  23  (3): (617-625).  [PMID:] [10.1007/s12221-022-3873-1]

2. Duan Panpan, Xu Qingbo, Zhang Xujun, Chen Jianing, Zheng Weishi, Li Lin, Yang Jing, Fu Feiya, Diao Hongyan, Liu Xiangdong.  (2020)  Naturally occurring betaine grafted on cotton fabric for achieving antibacterial and anti-protein adsorption functions.  CELLULOSE,  27  (11): (6603-6615).  [PMID:] [10.1007/s10570-020-03228-0]

3. Shupei Zhao, Meilong Fu, Jun Chen, Zhaoxing Li, Jiayi Lin, Shuo Zhang, Pengju Wang.  (2024)  Experimental Study on the Alternate Oil Displacement Mechanism of CO2 and Modified Water in Low-Permeability Oil Layers.  Energies,  17  (23): (6092).  [PMID:] [10.3390/en17236092]