Dimethyl 2-methylenepentanedioate - ≥95% , CAS No.5621-44-3

CAS: 5621-44-3 Cat. No.: D698124 Fórmula: C₈H₁₂O₄ Peso molecular: 172.18

GRAU & PUREZA ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Especificações

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Propriedades do produto

ALogP

0.8

Nomes e identificadores

Sorrisos canónicos

COC(=O)CCC(=C)C(=O)OC

IUPAC Name

dimethyl 2-methylidenepentanedioate

InChIKey

URLYMBMJTPDVEP-UHFFFAOYSA-N

INCHI

1S/C8H12O4/c1-6(8(10)12-3)4-5-7(9)11-2/h1,4-5H2,2-3H3

SMILES isoméricas

COC(=O)CCC(=C)C(=O)OC

Peso molecular

172.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid methyl esters
• Alternative Parents: Dicarboxylic acids and derivatives Methyl esters Enoate esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid methyl ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de ebulição (°C): 73 °C(Press: 2.5 Torr)
• Peso molecular: 172.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 172.074 Da
• Monoisotopic Mass: 172.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1