Fumaric Acid Monoethyl Ester Magnesium Salt (2:1) - ≥95% , CAS No.83918-60-9

CAS: 83918-60-9 Cat. No.: F134036 Molecular Weight: 310.54 EC Number: 281-295-5 PubChem CID: 9796734

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=CC(=O)[O-].CCOC(=O)C=CC(=O)[O-].[Mg+2]
• IUPAC Name: magnesium;(E)-4-ethoxy-4-oxobut-2-enoate
• InChIKey: ZHLRSUSHKGQBNV-SYWGCQIGSA-L
• INCHI: 1S/2C6H8O4.Mg/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+
• Isomeric SMILES: CCOC(=O)/C=C/C(=O)[O-].CCOC(=O)/C=C/C(=O)[O-].[Mg+2]
• WGK Germany: 1
• PubChem CID: 9796734
• Molecular Weight: 310.54

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 esters
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Enoate esters Carboxylic acid salts Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Not available
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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: 310.540 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 310.054 Da
• Monoisotopic Mass: 310.054 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 3

XLogP3