4-Hydroxy-2-butanone - ≥95% , CAS No.590-90-9

CAS: 590-90-9 Cat. No.: H106330 Fórmula: C₄H₈O₂ Peso molecular: 88.11 Beilstein Registry Number: 1421 Número EC: 209-693-6

GRADE & PURITY ≥95%

Synonyms

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

It is an important pharmaceutical intermediate. Gas phase reaction of the OH radicals with 4-hydroxy-2-butanone has been investigated by absolute rate method.
4-Hydroxy-2-butanone has been used in the synthesis of: 3-buten-2-one via dehydration over anatase-TiO2 catalyst; 4-methyl-5-hydroxymethylthiazole; (±)-lineatin; mevalonic acid lactone; verrucarin; β-hydroxylactones

Specifications

Sinónimos

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

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

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

488187471

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187471

Sonrisas canónicas

CC(=O)CCO

IUPAC Name

4-hydroxybutan-2-one

InChIKey

LVSQXDHWDCMMRJ-UHFFFAOYSA-N

INCHI

1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3

Isómeros SMILES

CC(=O)CCO

WGK Alemania

3

Número ONU

1993

Peso molecular

88.11

Beilstein

1421

Reaxy-Rn

1737666

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: methyl ketone - beta-hydroxy ketone

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 water, alcohol, ethanol and ether.
• Sensibilidad: Air sensitive
• Índice de refracción: 1.43
• Punto de inflamación (°F): 192℉
• Punto de inflamación (°C): 89°C
• Punto de ebullición (°C): 73-76°C
• Peso molecular: 88.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 49.500
• 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