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Sigma-Aldrich

tert-Butyl propiolate

98%

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

Quality Level

200

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.)

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

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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.

Pictograms

FlameExclamation mark
GHS02,GHS07

Signal Word

Warning

Hazard Statements

H226,H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

82.4 °F

Flash Point(C)

28 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Tetrahedron Letters, 30, 3625-3625 (1989)
Structures of three lithium ester enolates by X-ray diffraction: derivation of reaction path for cleavage into ketene and alcoholate.
Seebach D, et al.
Journal of the American Chemical Society, 170(19), 5403-5409 (1985)
Tetrahedron Letters, 29, 6183-6183 (1988)
Tetrahedron, 48, 669-669 (1992)
Journal of the American Chemical Society, 112, 7682-7682 (1990)

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