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CS-W001157 4
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Ethyl but-3-ynoate

  • CAS No. 53841-07-9

  • Cat. No. CS-0667023
  • Molecule weight112.13
  • Purity≥98%
  • MDL No.MFCD07780250

*For research and further manufacturing use only, not for direct human use.

Ethyl but-3-ynoate|CS-0667023

Structure of 53841-07-9

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General Information

  • CAS No. 53841-07-9
  • Cat. No. CS-0667023
  • Purity ≥98%
  • MDL No. MFCD07780250
  • Storage -20°C, stored under nitrogen
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₆H₈O₂
  • Molecular Weight 112.13
  • Synonym(s) None
  • SMILES O=C(OCC)CC#C

Description

Ethyl but-3-ynoate is a linear alkyne-containing ester featuring a terminal triple bond flanked by an ethyl ester group. This structure enables direct incorporation into Sonogashira coupling reactions and other transition-metal-catalyzed transformations. The molecule exhibits high stability under standard conditions and offers predictable reactivity in C–C bond-forming processes.

Application

Ethyl but-3-ynoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted alkynes and conjugated systems. Its terminal alkyne functionality facilitates reliable copper-catalyzed azide-alkyne cycloaddition (CuAAC) and other transition-metal-mediated coupling reactions. The ester group provides compatibility with standard functional group manipulations, including reduction and nucleophilic addition, while the molecule exhibits good bench stability and ease of purification—making it well-suited for iterative synthesis and scale-up applications.

Safety Information

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GHS Pictogram :
GHS No : GHS02,GHS07
Signal Word : Warning
UN#: 1993
Class : 3
Packing Group : Ⅲ
Hazard Statements : H226-H315-H319-H335
Precautionary Statements : P210-P233-P240-P241-P242-P243-P260-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362+P364-P370+P378-P403+P233-P403+P235-P405-P501

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Computational Chemistry Data

  • TPSA   26.3
  • LogP   0.5728
  • H_Acceptors   2
  • H_Donors   0
  • Rotatable_Bonds   2

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