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

CAS: 626-99-3 Cat. No.: P464545 Formula: C₅H₆O₂ Peso molecolare: 98.10 Numero 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

Panoramica

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

Sinonimi

(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

Specifiche e purezza

≥95%(mixture of isomers)

Condizioni di conservazione di stoccaggio

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

Spedito in

Ice chest + Ice pads

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Purezza

≥95%(mixture of isomers)

Nomi e identificatori

• Sorrisi canonici: 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+
• Isomeri SMILES: C=C/C=C/C(=O)O
• Peso molecolare: 98.10

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: 1 M NaOH: soluble 0.5g/10 mL, clear, brown
• Punto di fusione (°C): 69-72°C
• Peso molecolare: 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