Malondialdehyde tetrabutylammonium salt - ≥96% , CAS No.100683-54-3

CAS: 100683-54-3 Cat. No.: M464205 Molecular Weight: 313.52 EC Number: 628-834-6

GRADE & PURITY ≥96%

Synonyms

Malondialdehyde tetrabutylammonium salt | J-000197 | Tetrabutylammonium malondialdehyde enolate | Tetrabutylammonium 1,3-dioxopropan-2-ide | Tetrabutylammonium (E)-3-oxoprop-1-en-1-olate | Malonaldehyde tetrabutylammonium salt | (E)-3-oxoprop-1-en-1-olate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Malondialdehyde tetrabutylammonium salt | J-000197 | Tetrabutylammonium malondialdehyde enolate | Tetrabutylammonium 1, 3-dioxopropan-2-ide | Tetrabutylammonium (E)-3-oxoprop-1-en-1-olate | Malonaldehyde tetrabutylammonium salt | (E)-3-oxoprop-1-en-1-olate

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Preparation of 3-alkoxy-2-propenals, versatile intermediates, by alkylation or by reaction of the tosylate with an alcoholate

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCCC[N+](CCCC)(CCCC)CCCC.C(=C[O-])C=O
• IUPAC Name: (E)-3-oxoprop-1-en-1-olate;tetrabutylazanium
• InChIKey: GFXLQCGVBUWBHF-WLHGVMLRSA-M
• INCHI: 1S/C16H36N.C3H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4-2-1-3-5/h5-16H2,1-4H3;1-4H/q+1;/p-1/b;2-1+
• Isomeric SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(=C/[O-])\C=O
• WGK Germany: 3
• Molecular Weight: 313.52
• Reaxy-Rn: 5191808
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5191808&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated aldehydes
            • Level7 Enals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated aldehydes
• Direct Parent: Enals
• Alternative Parents: Vinylogous acids Tetraalkylammonium salts Enolates Short-chain aldehydes Organic oxides Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Not available
• Substituents: Tetraalkylammonium salt - Vinylogous acid - Quaternary ammonium salt - Enal - Enolate - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Organonitrogen compound - Amine - Aldehyde - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.
• 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 and moisture sensitive
• Melt Point(°C): 126-131° C
• Molecular Weight: 313.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 313.298 Da
• Monoisotopic Mass: 313.298 Da
• Topological Polar Surface Area: 40.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• 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: 2

XLogP3

References

1. Hao Zhang, Shu Wang, Shixiao Wei, Shangde Sun, Yanlan Bi, Mingfu Wang, Yueliang Zhao.  (2025)  Development, validation and application of an SFC-ESI-QqQ-MS/MS method for simultaneous analysis of malondialdehyde and typical α,β-unsaturated aldehydes in edible oils and oil-containing foods.  FOOD CHEMISTRY,      [PMID:41332026] [10.1016/j.foodchem.2025.146795]