Acetoxy-2-propanone - ≥97%(GC) , CAS No.592-20-1

CAS: 592-20-1 Cat. No.: A151657 Fórmula: C₅H₈O₃ Peso molecular: 116.12 Beilstein Registry Number: 1749860 Número CE: 209-746-3

GRADE & PURITY ≥97%(GC)

Synonyms

2-Propanone, 1-hydroxy-, acetate | 2-Propanone, 1-(acetyloxy)- | A832214 | InChI=1/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H | DTXSID3060459 | FT-0659961 | SCHEMBL36403 | Acetylmethyl acetate | FT-0621810 | ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE | Acet

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Propanone, 1-hydroxy-, acetate | 2-Propanone, 1-(acetyloxy)- | A832214 | InChI=1/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H | DTXSID3060459 | FT-0659961 | SCHEMBL36403 | Acetylmethyl acetate | FT-0621810 | ACETIC ACID,(2-OXOPROPYL) ESTER ACETONYLACETATE | Acet

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥97%(GC)

Nomes e identificadores

• Pubchem Sid: 488181390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181390
• Sorrisos canónicos: CC(=O)COC(=O)C
• IUPAC Name: 2-oxopropyl acetate
• InChIKey: DBERHVIZRVGDFO-UHFFFAOYSA-N
• INCHI: 1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
• SMILES isoméricas: CC(=O)COC(=O)C
• WGK Alemanha: 3
• Peso molecular: 116.12
• Beilstein: 1749860
• Reaxy-Rn: 1749857
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1749857&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha-acyloxy carbonyl compounds
• Direct Parent: Alpha-acyloxy ketones
• Alternative Parents: Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).
• External Descriptors: Not available

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

• Solubilidade: Soluble in diethyl ether, ethyl acetate and dichloromethane.
• Sensibilidade: Air sensitive
• Índice de refração: 1.41
• Ponto de inflamação (°F): 159.8 °F
• Ponto de inflamação (°C): 71 °C
• Ponto de ebulição (°C): 174°C
• Peso molecular: 116.110 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• 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

Referências

1. Jing Li, Youyou Yang, Chaohua Tang, Shengnan Yue, Qingyu Zhao, Fadi Li, Junmin Zhang.  (2022)  Changes in lipids and aroma compounds in intramuscular fat from Hu sheep.  FOOD CHEMISTRY,      [PMID:35413762] [10.1016/j.foodchem.2022.132611]

Perguntas frequentes

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

This product is supplied at ≥97% 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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 592-20-1, the molecular formula is C5H8O3, and the molecular weight is 116.12 g/mol. InChIKey DBERHVIZRVGDFO-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.