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

CAS: 100683-54-3 Cat. No.: M464205 Peso molecular: 313.52 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

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

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: 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+
• Isómeros SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(=C/[O-])\C=O
• WGK Alemania: 3
• Peso molecular: 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
    • Clase 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
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: light and moisture sensitive
• Punto de fusión (°C): 126-131° C
• Peso molecular: 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

Referencias

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]