Ethyl 4-methoxy-3-oxobutanoate - ≥95% , CAS No.66762-68-3

CAS: 66762-68-3 Cat. No.: E589834 Summenformel: C₇H₁₂O₄ Molekulargewicht: 160.17 EG-Nummer: 822-801-1

GRADE & PURITY ≥95%

Synonyms

Butanoic acid, 4-methoxy-3-oxo-, ethyl ester | CMKOJBYFNYDATH-UHFFFAOYSA-N | ethyl 4-methoxy-3-oxobutanoate | ETHYL 4-METHOXY-3-OXO-BUTANOATE | AS-40133 | FT-0651422 | gamma-methoxyacetoacetic acid ethyl ester | Ethyl 4-Methyloxy-3-oxo-butanoate | SCHEMBL

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Butanoic acid, 4-methoxy-3-oxo-, ethyl ester | CMKOJBYFNYDATH-UHFFFAOYSA-N | ethyl 4-methoxy-3-oxobutanoate | ETHYL 4-METHOXY-3-OXO-BUTANOATE | AS-40133 | FT-0651422 | gamma-methoxyacetoacetic acid ethyl ester | Ethyl 4-Methyloxy-3-oxo-butanoate | SCHEMBL

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)CC(=O)COC
• IUPAC Name: ethyl 4-methoxy-3-oxobutanoate
• InChIKey: CMKOJBYFNYDATH-UHFFFAOYSA-N
• INCHI: 1S/C7H12O4/c1-3-11-7(9)4-6(8)5-10-2/h3-5H2,1-2H3
• Isomere SMILES: CCOC(=O)CC(=O)COC
• Molekulargewicht: 160.17
• Reaxy-Rn: 1766784
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1766784&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Aldehyde - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: light sensitive；air sensitive
• Molekulargewicht: 160.170 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 141.000
• 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