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

CAS: 592-20-1 Cat. No.: A151657 Molecular Weight: 116.12 Beilstein Registry Number: 1749860 EC Number: 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

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

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488181390
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181390
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)COC(=O)C
• WGK Germany: 3
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in diethyl ether, ethyl acetate and dichloromethane.
• Sensitivity: Air sensitive
• Refractive Index: 1.41
• Flash Point(°F): 159.8 °F
• Flash Point(°C): 71 °C
• Boil Point(°C): 174°C
• Molecular Weight: 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

References

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]