2-Octynal - ≥97% , CAS No.1846-68-0

CAS: 1846-68-0 Cat. No.: O468877 Summenformel: CH₃(CH₂)₄C≡CCHO Molekulargewicht: 124.18 EG-Nummer: 217-427-5

QUALITÄT & REINHEIT ≥97%

Synonyms

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

Storage

Room temperature

Übersicht

Description

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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

CCCCCC#CC=O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Aldehydes
          • Ebene6 Medium-chain aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 154.4 °F
• Flammpunkt (°C): 68 °C
• Molekulargewicht: 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