Ethyl 2-acetoxy-2-methylacetoacetate - ≥96% , CAS No.25409-39-6

CAS: 25409-39-6 Cat. No.: E334905 Molecular Weight: 202.2 EC Number: 246-951-7

GRADE & PURITY ≥96%

Synonyms

J-015985 | Butanoic acid, 2-(acetyloxy)-2-methyl-3-oxo-, ethyl ester | ethyl 2-acetyloxy-2-methyl-3-oxobutanoate | Ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate | Ethyl 2-acetoxy-2-methyl-3-oxobutanoate | (+/-)-ETHYL 2-ACETOXY-2-METHYL-ACETOACET ATE, 97% |

Storage

Room temperature

Shipped In

Normal

Overview

Ethyl 2-acetoxy-2-methylacetoacetate was used to prepare 2-acetolactate via hydrolysis with NaOH. It was also used in isolation and characterization of a novel thermophilic bacterium Geobacillus sp. for the production of acetoin and 2,3-butanediol.

Specifications

Synonyms

J-015985 | Butanoic acid, 2-(acetyloxy)-2-methyl-3-oxo-, ethyl ester | ethyl 2-acetyloxy-2-methyl-3-oxobutanoate | Ethyl 2-(acetyloxy)-2-methyl-3-oxobutanoate | Ethyl 2-acetoxy-2-methyl-3-oxobutanoate | (+/-)-ETHYL 2-ACETOXY-2-METHYL-ACETOACET ATE, 97% |

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488187533
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187533
• Canonical Smiles: CCOC(=O)C(C)(C(=O)C)OC(=O)C
• IUPAC Name: ethyl 2-acetyloxy-2-methyl-3-oxobutanoate
• InChIKey: RHFWCEYBHLGCKH-UHFFFAOYSA-N
• INCHI: 1S/C9H14O5/c1-5-13-8(12)9(4,6(2)10)14-7(3)11/h5H2,1-4H3
• Isomeric SMILES: CCOC(=O)C(C)(C(=O)C)OC(=O)C
• WGK Germany: 3
• Molecular Weight: 202.2
• Reaxy-Rn: 1785780
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1785780&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters Alpha-acyloxy ketones Dicarboxylic acids and derivatives Ketones Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy ketone - Fatty acid ester - Beta-keto acid - Fatty acyl - Dicarboxylic acid or derivatives - Ketone - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon 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

• Refractive Index: n20D1.428 (lit.)
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104 °C
• Boil Point(°C): 80-84° C (lit.) at 1 mmHg
• Molecular Weight: 202.200 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 202.084 Da
• Monoisotopic Mass: 202.084 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1