3-ethynyloxolan-3-ol - ≥97% , CAS No.137344-86-6

CAS: 137344-86-6 Cat. No.: E173732 Peso molecular: 112.128 Número EC: 893-942-4

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C#CC1(CCOC1)O
• IUPAC Name: 3-ethynyloxolan-3-ol
• InChIKey: MDKYDLOXSGSJCT-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-2-6(7)3-4-8-5-6/h1,7H,3-5H2
• Isómeros SMILES: C#CC1(CCOC1)O
• Peso molecular: 112.128
• Reaxy-Rn: 4797535
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4797535&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Ynones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Ynones
• Alternative Parents: Tetrahydrofurans Tertiary alcohols Oxacyclic compounds Dialkyl ethers Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Ynone - Tetrahydrofuran - Tertiary alcohol - Acetylide - Oxacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Hydrocarbon derivative - Alcohol - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
• 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

Propiedades químicas y físicas

• Peso molecular: 112.130 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 133.000
• 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