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Atomfair tert-Butyl propiolate C7H10O2 CAS 13831-03-3

tert-Butyl propiolate (CAS No. 13831-03-3) is a high-purity organic compound with the molecular formula C7H10O2and IUPAC name tert-butyl prop-2-ynoate . This specialty ester is widely utilized in synthetic organic chemistry, particularly in click chemistry, cycloaddition reactions, and as a versatile building block for pharmaceuticals, agrochemicals, and advanced materials. Its unique propiolate structure, featuring a reactive alkyne group, enables efficient coupling and functionalization under mild conditions. Available in rigorously controlled purity grades, our tert-Butyl propiolate is ideal for researchers requiring consistent performance in catalysis, polymer science, and medicinal chemistry applications. Each batch undergoes stringent QC analysis (GC, NMR) to ensure compliance…

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Description

tert-Butyl propiolate (CAS No. 13831-03-3) is a high-purity organic compound with the molecular formula C7H10O2 and IUPAC name tert-butyl prop-2-ynoate. This specialty ester is widely utilized in synthetic organic chemistry, particularly in click chemistry, cycloaddition reactions, and as a versatile building block for pharmaceuticals, agrochemicals, and advanced materials. Its unique propiolate structure, featuring a reactive alkyne group, enables efficient coupling and functionalization under mild conditions. Available in rigorously controlled purity grades, our tert-Butyl propiolate is ideal for researchers requiring consistent performance in catalysis, polymer science, and medicinal chemistry applications. Each batch undergoes stringent QC analysis (GC, NMR) to ensure compliance with industry standards.

Properties

  • CAS Number: 13831-03-3
  • Complexity: 153
  • IUPAC Name: tert-butyl prop-2-ynoate
  • InChI: InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
  • InChI Key: XGTPDIIFEPTULX-UHFFFAOYSA-N
  • Exact Mass: 126.068079557
  • Molecular Formula: C7H10O2
  • Molecular Weight: 126.15
  • SMILES: CC(C)(C)OC(=O)C#C
  • Topological: 26.3
  • Monoisotopic Mass: 126.068079557
  • Synonyms: tert-Butyl propiolate, 13831-03-3, DTXSID50337479, DTXCID40288567, 627-220-5, tert-butyl prop-2-ynoate, Propiolic acid tert-butyl ester, 2-Propynoic acid, 1,1-dimethylethyl ester, t-butyl propiolate, MFCD00060100, TERT-BUTYLPROPIOLATE, BOC-acetylene, tert-Butyl Propargylate, tert-Butyl propiolate #, tert-Butyl propiolate, 98%, 2-propynoic acid t-butylester, Propynoic acid, t-butyl ester, SCHEMBL1060660, Propargylic Acid tert-Butyl Ester, BBL101581, STL555377, AKOS005259870, CS-W013498, FT76489, GS-3677, SY002105, P1038, ST51038321, EN300-212875

Application

tert-Butyl propiolate serves as a key intermediate in Huisgen 1,3-dipolar cycloadditions for triazole synthesis. It is employed in polymer modification through alkyne-azide click chemistry and as a precursor for bioactive molecule construction. The compound’s stability under basic conditions makes it valuable for controlled functionalization of complex organic frameworks.

Safety and Hazards

GHS Hazard Statements

  • H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
  • H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
  • H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
  • H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

  • P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

  • Flam. Liq. 3 (100%)
  • Skin Irrit. 2 (100%)
  • Eye Irrit. 2 (100%)
  • STOT SE 3 (98%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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