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

CAS: 123-42-2 Cat. No.: D103436 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 Beilstein Registry Number: 1740440 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥99%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥99%(GC)

Namen und Kennungen

• Pubchem Sid: 488183150
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183150
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(=O)CC(C)(C)O
• WGK Deutschland: 1
• RTECS: SA9100000
• UN-Nummer: 1148
• Verpackungsgruppe: II
• Molekulargewicht: 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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: It is soluble in water.
• Brechungsindex: 1.4232
• Flammpunkt (°F): 136.4 °F - closed cup
• Flammpunkt (°C): 58 °C - closed cup
• Siedepunkt (°C): 167.9°C
• Schmelzpunkt (°C): -44°C
• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 123-42-2, the molecular formula is C6H12O2, and the molecular weight is 116.16 g/mol. InChIKey SWXVUIWOUIDPGS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.