2,4-Pentadienoic acid - ≥95%(mixture of isomers) , CAS No.626-99-3

CAS: 626-99-3 Cat. No.: P464545 Fórmula: C₅H₆O₂ Peso molecular: 98.10 Número EC: 210-976-1

GRADE & PURITY ≥95%(mixture of isomers)

Synonyms

(2E)-2,4-Pentadienoic acid | 1,3-Butadiene-1-carboxylic acid | 1-Carboxybutadiene | SDVVLIIVFBKBMG-ONEGZZNKSA-N | Penta-2,4-dienoicacid | 2,4-Pentadienoic acid, >=97.0% (T) | BCP21342 | W-200033 | NSC 16628 | (E)-2,4-Pentadienoic acid | pentadienoic acid

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

Description

2,4-Pentadienoic acid was used in preparation of chiral propargylester. It was also used in the preparation oftrans1-N-acylamino-1,3-dienes via modified Curtius procedure.

Specifications

Sinónimos

(2E)-2,4-Pentadienoic acid | 1,3-Butadiene-1-carboxylic acid | 1-Carboxybutadiene | SDVVLIIVFBKBMG-ONEGZZNKSA-N | Penta-2,4-dienoicacid | 2,4-Pentadienoic acid, >=97.0% (T) | BCP21342 | W-200033 | NSC 16628 | (E)-2,4-Pentadienoic acid | pentadienoic acid

Especificaciones y pureza

≥95%(mixture of isomers)

Condiciones de almacenamiento de almacenamiento

Protected from light,Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

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Pureza

≥95%(mixture of isomers)

Nombres e identificadores

Sonrisas canónicas

C=CC=CC(=O)O

IUPAC Name

(2E)-penta-2,4-dienoic acid

InChIKey

SDVVLIIVFBKBMG-ONEGZZNKSA-N

INCHI

1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+

Isómeros SMILES

C=C/C=C/C(=O)O

Peso molecular

98.10

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: Unsaturated fatty acids

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

• Solubilidad: 1 M NaOH: soluble 0.5g/10 mL, clear, brown
• Punto de fusión (°C): 69-72°C
• Peso molecular: 98.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 98.0368 Da
• Monoisotopic Mass: 98.0368 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 103.000
• 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: 1