Diacetone alcohol - Standard for GC, ≥99.5%(GC) , CAS No.123-42-2

CAS: 123-42-2 Cat. No.: D103435 Fórmula: C₆H₁₂O₂ Peso molecular: 116.16 Beilstein Registry Number: 1740440 Número CE: 204-626-7

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Diacetone alcohol|4-HYDROXY-4-METHYL-2-PENTANONE|123-42-2|4-Hydroxy-4-methylpentan-2-one|Diacetonalkohol|Diketone alcohol|Diacetonalcohol|Diacetone|Pyranton|Tyranton|Acetonyldimethylcarbinol|Diacetone-alcool|Pyranton A|Diacetonalcool|2-Methyl-2-pentanol-4

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

Diacetone alcohol | 4-HYDROXY-4-METHYL-2-PENTANONE | 123-42-2 | 4-Hydroxy-4-methylpentan-2-one | Diacetonalkohol | Diketone alcohol | Diacetonalcohol | Diacetone | Pyranton | Tyranton | Acetonyldimethylcarbinol | Diacetone-alcool | Pyranton A | Diacetonalcool | 2-Methyl-2-pentanol-4

Especificações e pureza

Standard for GC, ≥99.5%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Grau

Standard for GC

Pureza

≥99.5%(GC)

Nomes e identificadores

Pubchem Sid

528769561

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528769561

Sorrisos canónicos

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

SMILES isoméricas

CC(=O)CC(C)(C)O

WGK Alemanha

1

RTECS

SA9100000

Número UN

1148

Grupo de embalagem

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
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.4232
• Ponto de inflamação (°F): 136.4 °F - closed cup
• Ponto de inflamação (°C): 58 °C - closed cup
• Ponto de ebulição (°C): 167.9°C
• Ponto de fusão (°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