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Ethyl propiolate

Ethyl propiolate structure

CAS No:
623-47-2
Formula:
C5H6O2
Chemical Name:
Ethyl propiolate
Synonyms:
2-Propynoic acid,ethyl ester;Propiolic acid,ethyl ester;Ethyl 2-propynoate;Ethyl propiolate;Ethyl propynoate;Ethyl acetylenecarboxylate;(Ethoxycarbonyl)acetylene;Carboethoxyacetylene;Ethyl acetylenemonocarboxylate;Ethyl propargylate;NSC 60551;Propynoic acid ethyl ester
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

Description

clear colorless to pale yellow liquid

Ethyl propiolate is the ethyl ester of prop-2-ynoic acid. It is a ynoate ester, a terminal acetylenic compound and an ethyl ester.

Ethyl propiolate Basic Attributes

Molecular Weight：

98.101

Exact Mass：

98.10

EC Number：

210-795-8

UNII：

W235G5U52S

NSC Number：

60551

DSSTox ID：

DTXSID80211359

HScode：

2916190090

Characteristics

PSA：

26.3

XLogP3：

Density：

1.0±0.1 g/cm3

Melting Point：

159-161 °C

Boiling Point：

120 °C

Flash Point：

23.3±0.0 °C

Refractive Index：

1.419

Water Solubility：

Micible with water.

Safety Information

Packing level：

Ⅲ

Hazard category：

Transport codes：

3272

wgk germany：

hazard class code：

safety instructions：

S26-S36-S37/39-S16

Marks：

Xi:Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H226-H315-H319-H335

GHS Classification：

|Warning|H226 (98.04%): Flammable liquid and vapor [Warning Flammable liquids]|P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|Aggregated GHS information provided by 51 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

ethyl propiolate

Ethyl propiolate Use and Manufacturing

Methods of Manufacturing

Propiolic acid (310 μL, 5 mmol; Alfa Aesar, Ward Hill, Mass.; catalog No. A13245) was dissolved in 13 mL of ethanol, giving a colorless solution, to which concentrated sulfuric acid (139 μL, 2.5 mmol) was added. But-2-ynyloxy-benzene EXAMPLE 5

Uses

(Ethyl propiolate)Halogenated derivatives were used as substrates for direct, asymmetric alkynylation of cyclic ß-ketoesters using chiral phase-transfer catalysts.1 Also employed in a one-pot , four-component synthesis of benzene-1,2,3,5-tetracarboxylates promoted by Ph3P.2 In organic synthesis; peptide coupling reagent.

Computed Properties

Molecular Weight:98.10
XLogP3:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:98.036779430
Monoisotopic Mass:98.036779430
Topological Polar Surface Area:26.3
Heavy Atom Count:7
Complexity:107
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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