6,8-Dihydroxyoctanoic acid - ≥97% , CAS No.74903-53-0

CAS: 74903-53-0 Cat. No.: D929236 Peso molecular: 176.21 PubChem CID: 5312790

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C(CCC(=O)O)CC(CCO)O
• IUPAC Name: 6,8-dihydroxyoctanoic acid
• InChIKey: LJWTVHKBGBUURN-UHFFFAOYSA-N
• INCHI: 1S/C8H16O4/c9-6-5-7(10)3-1-2-4-8(11)12/h7,9-10H,1-6H2,(H,11,12)
• Isómeros SMILES: C(CCC(=O)O)CC(CCO)O
• PubChem CID: 5312790
• Peso molecular: 176.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Hydroxy acids and derivatives
      • Subclass Medium-chain hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Hydroxy acids and derivatives
• Subclass: Medium-chain hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain hydroxy acids and derivatives
• Alternative Parents: Medium-chain fatty acids Hydroxy fatty acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
• External Descriptors: Hydroxy 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: 176.210 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 176.105 Da
• Monoisotopic Mass: 176.105 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1