419885
tert-Butyl propiolate
98%
Synonym(s):
tert-Butyl acetylenecarboxylate
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About This Item
Linear Formula:
HC≡CCOOC(CH3)3
CAS Number:
Molecular Weight:
126.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
MDL number:
Beilstein/REAXYS Number:
1747175
Assay:
98%
Form:
liquid
InChI
1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
SMILES string
CC(C)(C)OC(=O)C#C
InChI key
XGTPDIIFEPTULX-UHFFFAOYSA-N
assay
98%
form
liquid
Quality Level
bp
52-53 °C/27 mmHg (lit.)
mp
18-20 °C (lit.)
density
0.919 g/mL at 25 °C (lit.)
functional group
ester
Related Categories
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.
signalword
Warning
hcodes
Hazard Classifications
Eye Irrit. 2 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3
target_organs
Respiratory system
Storage Class
3 - Flammable liquids
wgk
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
Regulatory Information
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Tetrahedron Letters, 29, 6183-6183 (1988)
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, 30, 3625-3625 (1989)
Tetrahedron, 48, 669-669 (1992)
Journal of the American Chemical Society, 112, 7682-7682 (1990)
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