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

CAS: 592-20-1 Cat. No.: A151657 Peso molecular: 116.12 Beilstein Registry Number: 1749860 Número EC: 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

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

• Pubchem Sid: 488181390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181390
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(=O)COC(=O)C
• WGK Alemania: 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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in diethyl ether, ethyl acetate and dichloromethane.
• Sensibilidad: Air sensitive
• Índice de refracción: 1.41
• Punto de inflamación (°F): 159.8 °F
• Punto de inflamación (°C): 71 °C
• Punto de ebullición (°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

Referencias

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]