3-Methoxybut-1-yne , CAS No.18857-02-8

CAS: 18857-02-8 Cat. No.: M990531 Summenformel: C₅H₈O Molekulargewicht: 84.120

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

CC(C#C)OC

IUPAC Name

3-methoxybut-1-yne

InChIKey

IQZDPIFYYGRHQI-UHFFFAOYSA-N

INCHI

1S/C5H8O/c1-4-5(2)6-3/h1,5H,2-3H3

Molekulargewicht

84.120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl ethers
• Alternative Parents: Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetylide - Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
• 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: 84.120 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 67.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1