Diacetone alcohol - ≥99%(GC) , CAS No.123-42-2

CAS: 123-42-2 Cat. No.: D103436 Peso molecular: 116.16 Beilstein Registry Number: 1740440 Número EC: 204-626-7

GRADE & PURITY ≥99%(GC)

Synonyms

4-Hydroxy-4-methylpentan-2-one | Diketone alcohol | Diacetone-alcool | Diacetone alcohol | Acetonyldimethylcarbinol | Diacetonalkohol | Diacetonalcool | Diacetonalcohol

Storage

Room temperature

Shipped In

FedEx DG Service

Descripción general

4-Hydroxy-4-methyl-2-pentanone is commonly used as a solvent in various industries, including paints, coatings, adhesives, and printing inks.

Application：

4-Hydroxy-4-methyl-2-pentanone can be used to synthesize:
Diolmonoesters by reacting with aldehydes via tandem aldol-transfer–Tischtschenko reaction catalyzed by trimethylaluminum.
Aldol-transfer products such as β-hydroxy ketones by reacting with various aldehydes in the presence of L-proline as a catalyst.
Mono-α-arylated ketones and esters via Pd catalyzed reaction with aryl halides and aryl triflates, respectively.
It can also be used as a complexing agent to synthesize double-metal cyanide (DMC) catalysts by reacting with metal salt (MX) and cyanometalate compounds.

Specifications

Sinónimos

4-Hydroxy-4-methylpentan-2-one | Diketone alcohol | Diacetone-alcool | Diacetone alcohol | Acetonyldimethylcarbinol | Diacetonalkohol | Diacetonalcool | Diacetonalcohol

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 488183150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183150
• Sonrisas canónicas: CC(=O)CC(C)(C)O
• IUPAC Name: 4-hydroxy-4-methylpentan-2-one
• InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N
• INCHI: 1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• Isómeros SMILES: CC(=O)CC(C)(C)O
• WGK Alemania: 1
• RTECS: SA9100000
• Número ONU: 1148
• Grupo de embalaje: II
• Peso molecular: 116.16
• Beilstein: 1740440
• Reaxy-Rn: 1740440
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740440&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: Tertiary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Tertiary alcohol - Organic oxide - Hydrocarbon derivative - 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: Oxygenated hydrocarbons

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: It is soluble in water.
• Índice de refracción: 1.4232
• Punto de inflamación (°F): 136.4 °F - closed cup
• Punto de inflamación (°C): 58 °C - closed cup
• Punto de ebullición (°C): 167.9°C
• Punto de fusión (°C): -44°C
• Peso molecular: 116.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 94.700
• 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

Referencias

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