ethyl 4-cyclopropyl-2,4-dioxobutanoate - ≥97% , CAS No.21080-80-8

CAS: 21080-80-8 Cat. No.: E358328 Summenformel: C₉H₁₂O₄ Molekulargewicht: 184.19 EG-Nummer: 887-664-2

GRADE & PURITY ≥97%

Synonyms

ethyl 4-cyclopropyl-2,4-dioxobutanoate | MFCD09052462 | 4-CYCLOPROPYL-2,4-DIOXO-BUTYRIC ACID ETHYL ESTER | BS-13825 | MHKXVJFDESXWFH-UHFFFAOYSA-N | cyclopropanebutanoic acid, alpha,gamma-dioxo-, ethyl ester | EN300-41906 | SY117217 | s11877 | SCHEMBL16943

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

ethyl 4-cyclopropyl-2,4-dioxobutanoate | MFCD09052462 | 4-CYCLOPROPYL-2,4-DIOXO-BUTYRIC ACID ETHYL ESTER | BS-13825 | MHKXVJFDESXWFH-UHFFFAOYSA-N | cyclopropanebutanoic acid, alpha,gamma-dioxo-, ethyl ester | EN300-41906 | SY117217 | s11877 | SCHEMBL16943

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

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

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504768543
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768543
• Kanonisches Lächeln: CCOC(=O)C(=O)CC(=O)C1CC1
• IUPAC Name: ethyl 4-cyclopropyl-2,4-dioxobutanoate
• InChIKey: MHKXVJFDESXWFH-UHFFFAOYSA-N
• INCHI: 1S/C9H12O4/c1-2-13-9(12)8(11)5-7(10)6-3-4-6/h6H,2-5H2,1H3
• Isomere SMILES: CCOC(=O)C(=O)CC(=O)C1CC1
• Molekulargewicht: 184.19
• Reaxy-Rn: 3130460
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3130460&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-Acylpyruvic acids
• Alternative Parents: Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: 3-acylpyruvic acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl group.
• 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

• Molekulargewicht: 184.190 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 184.074 Da
• Monoisotopic Mass: 184.074 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• 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