3,5,5-Trimetilhexanal - ≥95% , CAS No.5435-64-3

CAS: 5435-64-3 Cat. No.: T113592 Fórmula: C₉H₁₈O Peso molecular: 142.24 Número CE: 226-603-0 PubChem CID: 21574

GRADE & PURITY ≥95%

Synonyms

(+/-)-3,5,5-TRIMETIL-HEXANAL | CHEBI:179602 | T0940 | Hexanal, 3,5,5-trimetil- | Isononilaldeído | tert-Butilisopentanal | U62H30BXPJ | UNII-U62H30BXPJ | 3,5,5-Trimetilcapronaldeído | 3,5,5-TRIMETILHEXANAL [HSDB] | EC 226-603-0 | Hexanal,5,5-trimetil

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

o 3,5,5-trimetilhexanal é um aldeído alifático utilizado principalmente como padrão interno para quantificar os aldeídos voláteis nos tecidos radiculares das plantas

Specifications

Sinónimos

(+/-)-3,5,5-TRIMETIL-HEXANAL | CHEBI:179602 | T0940 | Hexanal, 3,5,5-trimetil- | Isononilaldeído | tert-Butilisopentanal | U62H30BXPJ | UNII-U62H30BXPJ | 3,5,5-Trimetilcapronaldeído | 3,5,5-TRIMETILHEXANAL [HSDB] | EC 226-603-0 | Hexanal,5,5-trimetil

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 508808659
• Sorrisos canónicos: CC(CC=O)CC(C)(C)C
• IUPAC Name: 3,5,5-trimethylhexanal
• InChIKey: WTPYRCJDOZVZON-UHFFFAOYSA-N
• INCHI: 1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
• SMILES isoméricas: CC(CC=O)CC(C)(C)C
• WGK Alemanha: 1
• RTECS: MN7820000
• PubChem CID: 21574
• Peso molecular: 142.24

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: Alpha-hydrogen aldehydes Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Sensibilidade: air sensitive
• Ponto de inflamação (°F): 93.2 °F
• Ponto de inflamação (°C): 46 °C
• Ponto de ebulição (°C): 167°C
• Peso molecular: 142.240 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 142.136 Da
• Monoisotopic Mass: 142.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.800
• 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