4-Pentyn-2-ol - ≥97% , CAS No.2117-11-5

CAS: 2117-11-5 Cat. No.: P160660 Fórmula: C₅H₈O Peso molecular: 84.12 Número EC: 218-321-1 PubChem CID: 92915

GRADE & PURITY ≥97%

Synonyms

4-Pentyn-2-ol, >=98% | 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one | EN300-102404 | 4-hydroxypentyne | Q27274382 | FT-0694735 | NONADECANOICACIDN-METHYLAMIDE | DTXSID2022175 | 4-Pentyn-2-ol | (R,S)-4-Pentyn-2-ol | 1-methyl-3-butyn-1-ol | 4-HYDR

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Pentyn-2-ol, a secondary homopropargylic alcohol, is toxic with LC50 value of 160.

Application

4-Pentyn-2-ol was used in the synthesis of new Fischer-type rhenium (III) benzoyldiazenido-2-oxacyclocarbenes. It was also used in the preparation of c-aryl glycosides by undergoing cycloaddition reaction with an aryl nitrile oxide.

Specifications

Sinónimos

4-Pentyn-2-ol, >=98% | 5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one | EN300-102404 | 4-hydroxypentyne | Q27274382 | FT-0694735 | NONADECANOICACIDN-METHYLAMIDE | DTXSID2022175 | 4-Pentyn-2-ol | (R,S)-4-Pentyn-2-ol | 1-methyl-3-butyn-1-ol | 4-HYDR

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488186744

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186744

Sonrisas canónicas

CC(CC#C)O

IUPAC Name

pent-4-yn-2-ol

InChIKey

JTHLRRZARWSHBE-UHFFFAOYSA-N

INCHI

1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3

Isómeros SMILES

CC(CC#C)O

PubChem CID

92915

Peso molecular

84.12

Reaxy-Rn

1734245

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Acetylide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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

• Solubilidad: Miscible with chloroform and ethyl acetate.
• Índice de refracción: 1.44
• Punto de inflamación (°F): 98°F
• Punto de inflamación (°C): 37°C(lit.)
• Punto de ebullición (°C): 126°C(lit.)
• Peso molecular: 84.120 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 20.200 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