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

CAS: 123-42-2 Cat. No.: D103435 Summenformel: C₆H₁₂O₂ Molekulargewicht: 116.16 Beilstein Registry Number: 1740440 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

Standard for GC

Reinheit

≥99.5%(GC)

Namen und Kennungen

• Pubchem Sid: 528769561
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528769561
• 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

• 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