3-etynyloxolan-3-olo - ≥97% , CAS No.137344-86-6

CAS: 137344-86-6 Cat. No.: E173732 Formula: C₆H₈O₂ Peso molecolare: 112.128 Numero EC: 893-942-4

GRADE & PURITY ≥97%

Storage

Temperatura ambiente

Shipped In

Normale

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Temperatura ambiente

Spedito in

Normale

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: 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
• Isomeri SMILES: C#CC1(CCOC1)O
• Peso molecolare: 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
    • Classe 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
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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