Ethyl 5-methyl-2,4-dioxohexanoate - ≥98% , CAS No.64195-85-3

CAS: 64195-85-3 Cat. No.: E735408 Formula: C₉H₁₄O₄ Peso molecolare: 186.21 Numero EC: 264-728-2 PubChem CID: 3017501

GRADE & PURITY ≥98%

Synonyms

Ethyl 2,4-Dioxo-5-Methylhexanoate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinonimi

Ethyl 2,4-Dioxo-5-Methylhexanoate

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

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Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528755399

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528755399

Sorrisi canonici

CCOC(=O)C(=O)CC(=O)C(C)C

IUPAC Name

ethyl 5-methyl-2,4-dioxohexanoate

InChIKey

HBJPUWYQVWIKSD-UHFFFAOYSA-N

INCHI

1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3

Isomeri SMILES

CCOC(=O)C(=O)CC(=O)C(C)C

PubChem CID

3017501

Peso molecolare

186.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 acyclic 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 acyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 186.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 186.089 Da
• Monoisotopic Mass: 186.089 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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