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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:
13831-03-3
Molecular Weight:
126.15
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24866283
MDL number:
MFCD00060100
Beilstein/REAXYS Number:
1747175
Assay:
98%
Form:
liquid
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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.)

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

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

signalword

Warning

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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Certificates of Analysis (COA)

Lot/Batch Number
BCCN8133
1383283V
1383283
1371348
03616HD

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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)
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Global Trade Item Number

SKUGTIN
419885-1G04061832092751