2-Octynal - ≥97% , CAS No.1846-68-0

CAS: 1846-68-0 Cat. No.: O468877 Fórmula: CH₃(CH₂)₄C≡CCHO Peso molecular: 124.18 Número CE: 217-427-5

GRAU & PUREZA ≥97%

Synonyms

Amylpropiolaldehyd|2-OCTYNAL 97|Oct-2-ynal|2-Octynal

Storage

Room temperature

Visão geral

Description

2-Octynal was used in the synthesis of (R)- and (S)-argentilactone via enantioselective catalytic allylation (ECA) and ring-closing metathesis pathways.

Especificações

Sinónimos

Amylpropiolaldehyd | 2-OCTYNAL 97 | Oct-2-ynal | 2-Octynal

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCCCCC#CC=O

IUPAC Name

oct-2-ynal

InChIKey

DUUGWLGPIZCNLM-UHFFFAOYSA-N

INCHI

1S/C8H12O/c1-2-3-4-5-6-7-8-9/h8H,2-5H2,1H3

SMILES isoméricas

CCCCCC#CC=O

WGK Alemanha

3

Peso molecular

124.18

Reaxy-Rn

1702428

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1702428&ln=

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: Ynals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain aldehyde - Ynal - Alpha,beta-unsaturated 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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): 154.4 °F
• Ponto de inflamação (°C): 68 °C
• Peso molecular: 124.180 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 124.089 Da
• Monoisotopic Mass: 124.089 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 124.000
• 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