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

CAS: 4341-76-8 Cat. No.: E106247 Formule: C₆H₈O₂ Poids moléculaire: 112.13 Beilstein Registry Number: 1744948 Numéro CE: 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

Vue d’ensemble

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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Argon charged,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 504755241
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755241
• Sourires canoniques: 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
• Isomères SMILES: CCOC(=O)C#CC
• WGK Allemagne: 3
• Poids moléculaire: 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
• Description: 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

Cibles associées (humaines)

CTSB Tchem Cathepsin B (3822 Activities)

Discover Target: CTSB

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water (partly), chloroform, and ethyl acetate.
• Sensibilité: Air sensitive
• Indice de réfraction: 1.436
• Point d'éclair (°F): 143.6 °F
• Point d'éclair (°C): 62 °C
• Point d'ébullition (°C): 161°C
• Poids moléculaire: 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

Foire aux questions

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.