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

CAS: 5457-44-3 Cat. No.: D694669 分子式: C₈H₁₂O₅ 分子量: 188.18 PubChem CID: 79561

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

仕様と純度

≥95%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

• パブケム・シド: 528758495
• カノニカル・スマイル: 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
• 異性体SMILES: COC(=O)CCC(=O)CC(=O)OC
• PubChem CID: 79561
• 分子量: 188.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 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