2-Metilacetoacetato de etilo - ≥95%(GC) , CAS No.609-14-3

CAS: 609-14-3 Cat. No.: E156155 Fórmula: C₇H₁₂O₃ Peso molecular: 144.17 Beilstein Registry Number: 1071740 Número CE: 210-179-9

GRADE & PURITY ≥95%(GC)

Synonyms

éster etílico do ácido 2-metil-3-oxobutanóico | Éster etílico do ácido 2-metil-3-oxo-butanóico | cid_701 | NCGC00090968-02 | 2-metilacetoacetato de etilo | 2-metil-acetoacetato de etilo | 2-metilacetoacetato de etilo | 2-metil-3-oxobutanoato de etilo | BD

Storage

Argon charged,Room temperature

Shipped In

Normal

Visão geral

- O 2-metilacetoacetato de etilo é utilizado como substrato na síntese catalisada por rénio de compostos aromáticos multissubstituídos.

- Pode ser utilizado na síntese de derivados de cumarina por condensação de Pechmann.

- Sofre desidratação para produzir ésteres alquinílicos e alenílicos conjugados.

- É também utilizado na síntese total de clorotonil A, yangjinhualina A, (+)- e (-)-saudina.

Specifications

Sinónimos

éster etílico do ácido 2-metil-3-oxobutanóico | Éster etílico do ácido 2-metil-3-oxo-butanóico | cid_701 | NCGC00090968-02 | 2-metilacetoacetato de etilo | 2-metil-acetoacetato de etilo | 2-metilacetoacetato de etilo | 2-metil-3-oxobutanoato de etilo | BD

Especificações e pureza

≥95%(GC)

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥95%(GC)

Nomes e identificadores

• Pubchem Sid: 488179540
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179540
• Sorrisos canónicos: CCOC(=O)C(C)C(=O)C
• IUPAC Name: ethyl 2-methyl-3-oxobutanoate
• InChIKey: FNENWZWNOPCZGK-UHFFFAOYSA-N
• INCHI: 1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
• SMILES isoméricas: CCOC(=O)C(C)C(=O)C
• WGK Alemanha: 3
• Peso molecular: 144.17
• Beilstein: 1071740
• Reaxy-Rn: 1071742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071742&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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 Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: 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: a small molecule

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

Alvos associados (humanos)

POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Alvos associados (não humanos)

Catharanthus roseus (29 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water
• Sensibilidade: Air sensitive
• Índice de refração: 1.418
• Ponto de inflamação (°F): 145.4 °F
• Ponto de inflamação (°C): 62°C(lit.)
• Ponto de ebulição (°C): 185°C(lit.)
• Peso molecular: 144.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 140.000
• 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 609-14-3, the molecular formula is C7H12O3, and the molecular weight is 144.17 g/mol. InChIKey FNENWZWNOPCZGK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.