2,2-Diméthylhexanal - ≥95% , CAS No.996-12-3

CAS: 996-12-3 Cat. No.: D736215 Formule: C₈H₁₆O Poids moléculaire: 128.21 Numéro CE: 175-336-5 PubChem CID: 523230

GRADE & PURITY ≥95%

Storage

Stocker à -20°C, chargé d'argon

Shipped In

Glacière + blocs de glace

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Stocker à -20°C, chargé d'argon

Expédié en

Glacière + blocs de glace

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: CCCCC(C)(C)C=O
• IUPAC Name: 2,2-dimethylhexanal
• InChIKey: PGEITMLMCONAGQ-UHFFFAOYSA-N
• INCHI: 1S/C8H16O/c1-4-5-6-8(2,3)7-9/h7H,4-6H2,1-3H3
• Isomères SMILES: CCCCC(C)(C)C=O
• PubChem CID: 523230
• Poids moléculaire: 128.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Medium-chain aldehydes
• Alternative Parents: Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 128.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 128.12 Da
• Monoisotopic Mass: 128.12 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.600
• 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