ácido 2-Oxoheptanoico - ≥93% , CAS No.13088-48-7

CAS: 13088-48-7 Cat. No.: O736323 Peso molecular: 144.17 PubChem CID: 5282977

GRADE & PURITY ≥93%

Storage

Conservar a 2-8°C,Desecado

Shipped In

Hielo húmedo

Specifications

Especificaciones y pureza

≥93%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, Desecado

Enviado en

Hielo húmedo

Pureza

≥93%

Propiedades del producto

• ALogP: 1.6

Nombres e identificadores

• Sonrisas canónicas: CCCCCC(=O)C(=O)O
• IUPAC Name: 2-oxoheptanoic acid
• InChIKey: IDDYNNYMUPHFMO-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-2-3-4-5-6(8)7(9)10/h2-5H2,1H3,(H,9,10)
• Isómeros SMILES: CCCCCC(=O)C(=O)O
• PubChem CID: 5282977
• Peso molecular: 144.17

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Medium-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain keto acids and derivatives
• Alternative Parents: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain keto acid - Branched fatty acid - Methyl-branched fatty acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
• External Descriptors: Oxo 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

Propiedades químicas y físicas

• Peso molecular: 144.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 129.000
• 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