2-OCTYNOAT-ETHYL , CAS No.10519-20-7

CAS: 10519-20-7 Cat. No.: E165661 Summenformel: C₁₀H₁₆O₂ Molekulargewicht: 168.238

Synonyms

Ethyl 2-octynoate | Ethyl oct-2-ynoate | QPMDWYXUSMRVKT-UHFFFAOYSA- | ethyl n-oct-2-ynoate | InChI=1/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3 | Ethyl heptynecarbonate | Ethyl heptine carbonate | O0253 | 2-Octynoic Acid Ethyl Ester | QPMDWYXUSMRVK

Storage

Raumtemperatur

Shipped In

Normal

Specifications

Synonyme

Ethyl 2-octynoate | Ethyl oct-2-ynoate | QPMDWYXUSMRVKT-UHFFFAOYSA- | ethyl n-oct-2-ynoate | InChI=1/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3 | Ethyl heptynecarbonate | Ethyl heptine carbonate | O0253 | 2-Octynoic Acid Ethyl Ester | QPMDWYXUSMRVK

Storage

Raumtemperatur

Verschickt in

Normal

Namen und Kennungen

• Kanonisches Lächeln: CCCCCC#CC(=O)OCC
• IUPAC Name: ethyl oct-2-ynoate
• InChIKey: QPMDWYXUSMRVKT-UHFFFAOYSA-N
• INCHI: 1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-7H2,1-2H3
• Isomere SMILES: CCCCCC#CC(=O)OCC
• Molekulargewicht: 168.238
• Reaxy-Rn: 1759822
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759822&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Ynoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 168.230 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 168.115 Da
• Monoisotopic Mass: 168.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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