2-Butynoic Acid Ethyl Ester - ≥98% , CAS No.4341-76-8

CAS: 4341-76-8 Cat. No.: E106247 Formula: C₆H₈O₂ Peso molecolare: 112.13 Beilstein Registry Number: 1744948 Numero EC: 224-395-6

GRADE & PURITY ≥98%

Synonyms

1-Ethenyl-cyclohexanol | Ethyl 2-butynoate | T1052 | ethyl but-2-ynoate | 6UG3A7S3GB | 3-AMINO-N-[2-[(2-SULFOXY)ETHYL]-SULFONYL]ETHYLBENZAMIDE,SODIUM | Ethyl 2-butynoate, 98% | ethyl but-2-ynoat | J-802203 | AS-14742 | ETHYL-2-BUTYNOATE | N,N,N-tripropylp

Storage

Argon charged,Room temperature

Shipped In

Normal

Panoramica

It is a methanogenesis inhibitor. It is an electron deficient internal alkyne that has been reported to undergo codimerization with alkenes to form 1,3-dienes catalyzed by rhodium(I)/H8-BINAP complex. The annulation of thioamides with ethyl 2-butynoate catalyzed by tri-n-butylphosphine to form thiazolines has been investigated.
It was used in the study of its effect on in vitro degradation and microbial biomass production. It may be used in the synthesis of the following: . 3-ethyl, 1-methyl 1-(2-nitrophenyl)-cyclopent-3-ene-1,3-dicarboxylate . tricyclic aziridine derivatives . alkenylsilanols

Specifications

Sinonimi

1-Ethenyl-cyclohexanol | Ethyl 2-butynoate | T1052 | ethyl but-2-ynoate | 6UG3A7S3GB | 3-AMINO-N-[2-[(2-SULFOXY)ETHYL]-SULFONYL]ETHYLBENZAMIDE,SODIUM | Ethyl 2-butynoate, 98% | ethyl but-2-ynoat | J-802203 | AS-14742 | ETHYL-2-BUTYNOATE | N,N,N-tripropylp

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Argon charged,Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 504755241
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755241
• Sorrisi canonici: CCOC(=O)C#CC
• IUPAC Name: ethyl but-2-ynoate
• InChIKey: FCJJZKCJURDYNF-UHFFFAOYSA-N
• INCHI: 1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
• Isomeri SMILES: CCOC(=O)C#CC
• WGK Germania: 3
• Peso molecolare: 112.13
• Beilstein: 1744948
• Reaxy-Rn: 1744948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Ynoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Obiettivi associati (umani)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water (partly), chloroform, and ethyl acetate.
• Sensibilità: Air sensitive
• Indice di rifrazione: 1.436
• Punto di infiammabilità (°F): 143.6 °F
• Punto di infiammabilità (°C): 62 °C
• Punto di ebollizione (°C): 161°C
• Peso molecolare: 112.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 112.052 Da
• Monoisotopic Mass: 112.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 135.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). 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 4341-76-8, the molecular formula is C6H8O2, and the molecular weight is 112.13 g/mol. InChIKey FCJJZKCJURDYNF-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.