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

CAS: 5435-64-3 Cat. No.: T113592 Formule: C₉H₁₈O Poids moléculaire: 142.24 Numéro CE: 226-603-0 PubChem CID: 21574

GRADE & PURITY ≥95%

Synonyms

(+/-)-3,5,5-TRIMETHYLHEXANAL | CHEBI:179602 | T0940 | Hexanal, 3,5,5-trimethl- | Isononylaldehyde | tert-Butylisopentanal | U62H30BXPJ | UNII-U62H30BXPJ | 3,5,5-Trimethylcapronaldehyde | 3,5,5-TRIMETHYLHEXANAL [HSDB] | EC 226-603-0 | Hexanal,5,5-trimethyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Vue d’ensemble

3,5,5-Trimethylhexanal is an aliphatic aldehyde mainly used as an internal standard to quantify the volatile aldehydes in the root tissues of plants

Specifications

Synonymes

(+/-)-3,5,5-TRIMETHYLHEXANAL | CHEBI:179602 | T0940 | Hexanal, 3,5,5-trimethl- | Isononylaldehyde | tert-Butylisopentanal | U62H30BXPJ | UNII-U62H30BXPJ | 3,5,5-Trimethylcapronaldehyde | 3,5,5-TRIMETHYLHEXANAL [HSDB] | EC 226-603-0 | Hexanal,5,5-trimethyl

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 508808659
• Sourires canoniques: 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
• Isomères SMILES: CC(CC=O)CC(C)(C)C
• WGK Allemagne: 1
• RTECS: MN7820000
• PubChem CID: 21574
• Poids moléculaire: 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
• 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

• Sensibilité: air sensitive
• Point d'éclair (°F): 93.2 °F
• Point d'éclair (°C): 46 °C
• Point d'ébullition (°C): 167°C
• Poids moléculaire: 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