mono-Methyl hydrogen succinate - ≥98% , CAS No.3878-55-5

CAS: 3878-55-5 Cat. No.: M102991 Molecular Weight: 132.11 Beilstein Registry Number: 1722669 EC Number: 223-408-2

GRADE & PURITY ≥98%

Synonyms

3-methoxycarbonylpropionic acid | Benzene, 2-iodo-1,4-dimethyl- | A855318 | BDBM82193 | MFCD00002788 | JDRMYOQETPMYQX-UHFFFAOYSA- | 3-(methoxycarbonyl)propanoic acid | FT-0618900 | InChI=1/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7) | NSC-113954 | AI3-03

Storage

Room temperature

Shipped In

Normal

Overview

An ester for proteomics research.

Specifications

Synonyms

3-methoxycarbonylpropionic acid | Benzene, 2-iodo-1, 4-dimethyl- | A855318 | BDBM82193 | MFCD00002788 | JDRMYOQETPMYQX-UHFFFAOYSA- | 3-(methoxycarbonyl)propanoic acid | FT-0618900 | InChI=1/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2, 1H3, (H, 6, 7) | NSC-113954 | AI3-03

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185407
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185407
• Canonical Smiles: COC(=O)CCC(=O)O
• IUPAC Name: 4-methoxy-4-oxobutanoic acid
• InChIKey: JDRMYOQETPMYQX-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3,(H,6,7)
• Isomeric SMILES: COC(=O)CCC(=O)O
• WGK Germany: 3
• Molecular Weight: 132.11
• Beilstein: 1722669
• Reaxy-Rn: 1722669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - 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 fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• External Descriptors: dicarboxylic acid monoester

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: Slightly soluble in water.
• Boil Point(°C): 151°C/20mmHg
• Melt Point(°C): 54-57°C
• Molecular Weight: 132.110 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 132.042 Da
• Monoisotopic Mass: 132.042 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 118.000
• 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. Satish Gudala, Miao Dong, Xinrui Lin, Ruotong Liu, Annadurai Vinothkanna, Anubhuti Jha, Archi Sharma, Dazhuang Wang, Xinghua Liu, Jianxin Yang.  (2024)  1,2,4-Triazolo-quinazolinones as Effective Antifoulants: Molecular Design, Synthesis, and Biological Evaluation.  LANGMUIR,      [PMID:39012063] [10.1021/acs.langmuir.4c01393]