Dimethylmalonic acid - ≥98% , CAS No.595-46-0

CAS: 595-46-0 Cat. No.: D139051 Molecular Weight: 132.11 Beilstein Registry Number: 774375 EC Number: 209-867-1

GRADE & PURITY ≥98%

Synonyms

LMFA01170103 | AC-22740 | MFCD00004193 | DTXSID5060489 | 2,2-dimethylpropanedioic acid | 2,2-dimethyl-propanedioic acid | F8881-3077 | propanedioic acid dimethyl | Propanedioic acid, dimethyl- | CHEBI:111517 | InChI=1/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

LMFA01170103 | AC-22740 | MFCD00004193 | DTXSID5060489 | 2, 2-dimethylpropanedioic acid | 2, 2-dimethyl-propanedioic acid | F8881-3077 | propanedioic acid dimethyl | Propanedioic acid, dimethyl- | CHEBI:111517 | InChI=1/C5H8O4/c1-5(2, 3(6)7)4(8)9/h1-2H3, (H, 6

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181407
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181407
• Canonical Smiles: CC(C)(C(=O)O)C(=O)O
• IUPAC Name: 2,2-dimethylpropanedioic acid
• InChIKey: OREAFAJWWJHCOT-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)
• Isomeric SMILES: CC(C)(C(=O)O)C(=O)O
• WGK Germany: 3
• Molecular Weight: 132.11
• Beilstein: 774375
• Reaxy-Rn: 774375
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774375&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 191-193 °C
• Molecular Weight: 132.110 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• 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: 131.000
• 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: 1

References

1. Qisi Lin, Miao Wang, Jinghua Li, Wanping Shi, Hui Wang, Chunjie Zhao.  (2014)  Analysis of Fatty Acids, Aliphatic Esters, and In Vitro Studies of Antioxidant and Antimicrobial Activities for Recineckea carnea and Tupistra chinensis from the Guizhou Province.  JOURNAL OF MEDICINAL FOOD,  17  (2): (236-243).  [PMID:24320985] [10.1089/jmf.2013.2855]