2-Octynal - ≥97% , CAS No.1846-68-0

CAS: 1846-68-0 Cat. No.: O468877 Formula: CH₃(CH₂)₄C≡CCHO Peso molecolare: 124.18 Numero EC: 217-427-5

QUALITÀ & PUREZZA ≥97%

Synonyms

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

Storage

Room temperature

Panoramica

Description

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

Specifiche

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

CCCCCC#CC=O

WGK Germania

3

Peso molecolare

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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 154.4 °F
• Punto di infiammabilità (°C): 68 °C
• Peso molecolare: 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