2-Methyl-3-butyn-2-ol - ≥98% , CAS No.115-19-5

CAS: 115-19-5 Cat. No.: M107736 Peso molecular: 84.12 Beilstein Registry Number: 635746 Número EC: 204-070-5

GRADE & PURITY ≥98%

Synonyms

3-Methyl-butin-(1)-ol-(3) [German] | 3-methyl-3-hydroxy-1-butyne | Q209427 | 2-methylbutan-3-yn-2-ol | 3-methyl-1-butin-3-ol | EC 204-070-5 | EN300-60208 | InChI=1/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H | 2-Methyl-3-butyn-2-ol, purum, >=99.0% (GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

2-Methyl-3-butyn-2-ol (MBY) is used as a precursor in the Mannich reaction and can undergo selective semihydrogenation to produce fine chemicals.

Specifications

Sinónimos

3-Methyl-butin-(1)-ol-(3) [German] | 3-methyl-3-hydroxy-1-butyne | Q209427 | 2-methylbutan-3-yn-2-ol | 3-methyl-1-butin-3-ol | EC 204-070-5 | EN300-60208 | InChI=1/C5H8O/c1-4-5(2, 3)6/h1, 6H, 2-3H | 2-Methyl-3-butyn-2-ol, purum, >=99.0% (GC)

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180739
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180739
• Sonrisas canónicas: CC(C)(C#C)O
• IUPAC Name: 2-methylbut-3-yn-2-ol
• InChIKey: CEBKHWWANWSNTI-UHFFFAOYSA-N
• INCHI: 1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
• Isómeros SMILES: CC(C)(C#C)O
• WGK Alemania: 1
• RTECS: ES0810000
• Número ONU: 1987
• Grupo de embalaje: I
• Peso molecular: 84.12
• Beilstein: 635746
• Reaxy-Rn: 635746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635746&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: Tertiary alcohols Acetylides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ynone - Tertiary alcohol - Acetylide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic 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

• Solubilidad: Fully miscible.
• Índice de refracción: 1.42
• Punto de inflamación (°F): 68 °F
• Punto de inflamación (°C): 22 °C
• Punto de ebullición (°C): 104°C
• Punto de fusión (°C): 2.6°C
• Peso molecular: 84.120 g/mol
• XLogP3: 0.300
• 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: 83.400
• 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

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