tert-Butyl 6-chloro-3，5-dioxohexanoate - ≥95% , CAS No.276249-18-4

CAS: 276249-18-4 Cat. No.: T724726 Peso molecular: 234.67 PubChem CID: 10421558

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.4

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)CC(=O)CC(=O)CCl
• IUPAC Name: tert-butyl 6-chloro-3,5-dioxohexanoate
• InChIKey: YNYSBGCKDNJMLE-UHFFFAOYSA-N
• INCHI: 1S/C10H15ClO4/c1-10(2,3)15-9(14)5-7(12)4-8(13)6-11/h4-6H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)CC(=O)CC(=O)CCl
• PubChem CID: 10421558
• Peso molecular: 234.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters Beta-diketones Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-diketone - Fatty acyl - 1,3-dicarbonyl compound - Alpha-haloketone - Alpha-chloroketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl chloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Organohalogen compound - Organochloride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 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

Propiedades químicas y físicas

• Peso molecular: 234.670 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 234.066 Da
• Monoisotopic Mass: 234.066 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 265.000
• 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