dimethyl 3-oxoadipate - ≥95% , CAS No.5457-44-3

CAS: 5457-44-3 Cat. No.: D694669 Formule: C₈H₁₂O₅ Poids moléculaire: 188.18 PubChem CID: 79561

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 528758495
• Sourires canoniques: COC(=O)CCC(=O)CC(=O)OC
• IUPAC Name: dimethyl 3-oxohexanedioate
• InChIKey: CMGTZMRSJJKAPM-UHFFFAOYSA-N
• INCHI: 1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3
• Isomères SMILES: COC(=O)CCC(=O)CC(=O)OC
• PubChem CID: 79561
• Poids moléculaire: 188.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid methyl esters Beta-keto acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Methyl esters Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Beta-keto acid - Fatty acid ester - Fatty acid methyl ester - Dicarboxylic acid or derivatives - Fatty acyl - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 188.180 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 188.068 Da
• Monoisotopic Mass: 188.068 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 209.000
• 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