Methylsuccinic Acid - ≥99% , CAS No.498-21-5

CAS: 498-21-5 Cat. No.: M101729 Molecular Weight: 132.11 Beilstein Registry Number: 1722946 EC Number: 207-857-1

GRADE & PURITY ≥99%

Synonyms

2-Methylsuccinicacid | CHEBI:91315 | Butanedioic acid, methyl- | FT-0690327 | UNII-H1547KG7UZ | AKOS003790959 | (R)-(+)-MethylsuccinicAcid | Pyrotartaric acid | SY036933 | (+/-)-.ALPHA.-METHYLSUCCINIC ACID | FT-0605228 | STK301547 | 2-methylbutane-1,4-dio

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application:

Methylsuccinic acid is used as a flux material and an important dyestuff intermediate. It is also used as an intermediate in medicine and pharmaceuticals.

Specifications

Synonyms

2-Methylsuccinicacid | CHEBI:91315 | Butanedioic acid, methyl- | FT-0690327 | UNII-H1547KG7UZ | AKOS003790959 | (R)-(+)-MethylsuccinicAcid | Pyrotartaric acid | SY036933 | (+/-)-.ALPHA.-METHYLSUCCINIC ACID | FT-0605228 | STK301547 | 2-methylbutane-1, 4-dio

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181120
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181120
• Canonical Smiles: CC(CC(=O)O)C(=O)O
• IUPAC Name: 2-methylbutanedioic acid
• InChIKey: WXUAQHNMJWJLTG-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
• Isomeric SMILES: CC(CC(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 132.11
• Beilstein: 1722946
• Reaxy-Rn: 1722946
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722946&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Dicarboxylic acids

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

• Solubility: Soluble in water.
• Sensitivity: Moisture sensitive.
• Melt Point(°C): 110-115°C
• Molecular Weight: 132.110 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 132.042 Da
• Monoisotopic Mass: 132.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 129.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Shiyao Liu, Yutong Gong, Xiao Yang, Nannan Zhang, Huibin Liu, Changhai Liang, Xiao Chen.  (2023)  Acid-durable intermetallic CaNi2Si2 catalyst with electron-rich Ni sites for aqueous phase hydrogenation of unsaturated organic anhydrides/acids.  CHINESE JOURNAL OF CATALYSIS,      [PMID:] [10.1016/S1872-2067(23)64473-0]