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 EC: 217-427-5

CALIDAD & PUREZA ≥97%

Synonyms

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

Storage

Room temperature

Descripción general

Description

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

Especificaciones

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

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

Isómeros SMILES

CCCCCC#CC=O

WGK Alemania

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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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 acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 154.4 °F
• Punto de inflamación (°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