419885

tert-Butyl propiolate

98%

• Synonym(s): tert-Butyl acetylenecarboxylate
• Linear Formula: HC≡CCOOC(CH₃)₃
• CAS Number: 13831-03-3
• Molecular Weight: 126.15
• Beilstein/REAXYS Number: 1747175
• MDL number: MFCD00060100
• UNSPSC Code: 12352100
• PubChem Substance ID: 24866283
• NACRES: NA.22

Properties

• assay: 98%
• form: liquid
• refractive index: n20/D 1.418 (lit.)
• bp: 52-53 °C/27 mmHg (lit.)
• mp: 18-20 °C (lit.)
• density: 0.919 g/mL at 25 °C (lit.)
• functional group: ester
• SMILES string: CC(C)(C)OC(=O)C#C
• InChI: 1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
• InChI key: XGTPDIIFEPTULX-UHFFFAOYSA-N

Description

General description

tert-Butyl propiolate is an ester. It reacts with methimazole to afford tert-butyl (E)-3-(1-methyl-1H-imidazol-2-ylthio) acrylate. Crystallographic data for the lithium enolate of tert-butyl propiolate has been described..

Application

tert-Butyl propiolate may be used in the preparation of heterocycles, alkaloids, and unsaturated amino acids.

Packaging

Bottomless glass bottle. Contents are inside inserted fused cone.

Safety Information

• pictograms: GHS02,GHS07
• signalword: Warning
• hcodes: H226,H315,H319,H335
• pcodes: P210 - P233 - P240 - P241 - P303 + P361 + P353 - P305 + P351 + P338
• Hazard Classifications: Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 3
• flash_point_f: 82.4 °F - closed cup
• flash_point_c: 28 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter