Fumaric acid-2,3-d₂ - ≥98 atom% D,≥98% , CAS No.24461-32-3

CAS: 24461-32-3 Cat. No.: F471975 Formula: C₄H₂D₂O₄ Molecular Weight: 118.08 EC Number: 687-252-0

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

d2-fumaric | Fumaric acid-2,3-d2 | Fumaric acid-2,3-d2, 98 atom % D | Fumaric acid-d2 | HY-W015883S3 | SCHEMBL16777805 | AKOS015893971 | D97878 | J-015535 | (2E)-(?H?)but-2-enedioic acid | A935593 | DTXSID10480197 | SCHEMBL15829515 | (E)-2,3-dideuteriobut

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Clinical MS, Metabolism, Metabolomics, MS/MS Standards

Specifications

Synonyms

d2-fumaric | Fumaric acid-2,3-d2 | Fumaric acid-2,3-d2, 98 atom % D | Fumaric acid-d2 | HY-W015883S3 | SCHEMBL16777805 | AKOS015893971 | D97878 | J-015535 | (2E)-(?H?)but-2-enedioic acid | A935593 | DTXSID10480197 | SCHEMBL15829515 | (E)-2,3-dideuteriobut

Specifications & Purity

≥98 atom% D,≥98%

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Purity

≥98 atom% D,≥98%

Names and Identifiers

• Pubchem Sid: 504766967
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766967
• Canonical Smiles: C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-2,3-dideuteriobut-2-enedioic acid
• InChIKey: VZCYOOQTPOCHFL-FBBQFRKLSA-N
• INCHI: 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1D,2D
• Isomeric SMILES: [2H]/C(=C(/[2H])\C(=O)O)/C(=O)O
• Alternate CAS: 203-743-0 (Unlabeled)
• Molecular Weight: 118.08
• Reaxy-Rn: 8132074
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8132074&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: Unsaturated fatty acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl - Fatty acid - Unsaturated fatty acid - 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: 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

• Sensitivity: Light sensitive；Hygroscopic
• Melt Point(°C): 299-300 °C (subl.) (lit.)
• Molecular Weight: 118.080 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 118.024 Da
• Monoisotopic Mass: 118.024 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 119.000
• Isotope Atom Count: 2
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1