プロピオール酸エチル

Ethyl propiolate

HCID 12182CAS 623-47-2
部分構造検索類似構造を探す

基本情報

標準SMILES
C#CC(=O)OCC
InChIKey
FMVJYQGSRWVMQV-UHFFFAOYSA-N
分子式
C5H6O2
平均分子量
98.1 g/mol
単同位体質量
98.03677943

概要

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

名称と識別子

優先名称
Ethyl propiolate
IUPAC
ethyl prop-2-ynoate
現地名
プロピオール酸エチル
英語名
Ethyl propiolate
分子式
C5H6O2
分子量
98.1

名称と別名

Ethyl propiolate623-47-2ethyl prop-2-ynoateEthyl acetylenecarboxylateETHYL PROPYNOATE(Ethoxycarbonyl)acetyleneNSC-60551W235G5U52SCHEBI:51740DTXSID80211359RefChem:596387DTXCID30133850
名称をさらに表示
プロピオール酸エチル2-プロピン酸エチルプロパルギル酸エチルプロピン酸エチルプロピオル酸エチルプロピオ-ル酸エチルアセチレンカルボン酸エチルEPLPropioLHC≡CCO2C2H5Ethyl propinateEthylPropiolate>
210-795-82-Propynoic acid, ethyl esterEthyl 2-propynoatePropiolic acid ethyl esterethyl propargylatePropargylic Acid Ethyl EsterPropiolic acid, ethyl esterMFCD00009184

データベース識別子

CAS
623-47-2
PubChem CID
12182
DTXSID
DTXSID80211359
ChEMBL
CHEMBL53384
ChEBI
CHEBI:51740
UNII
W235G5U52S
EC Number
210-795-8
Nikkaji
J137.953D

物性

構造計算による物性

XLogP
1
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
7

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesOptical coefficient
Physical DescriptionColorless liquid with a pungent odor; mp = 9 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点
9 °C · 9°C
沸点
120 °C · 120 °C (lit.)
比重(密度)
0.968 g/mL · 0.968 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.412(lit.)
闪点
74 °F · 74 °F
貯蔵温度
2 · 2-8°C
化学的性質 · 1 件

化学的特性Ethyl propiolate is a clear colorless to pale yellow liquid that is soluble in ethanol, ether and chloroform. It an important organic chemical raw material and pharmaceutical intermediate. Ethyl propargylate is obtained by oxidation of propargyl alcohol to propargylic acid followed by esterification.

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (98.1%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Propynoic acid, ethyl ester

Status: Active Update: 06-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28015

Ethyl acetylenecarboxylate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin, respiratory tract, and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (98.1%)

安全データ

wgk
3
ridadr
UN 3272 3/PG 3
hs_code
29161980
risk_code
10-36/37/38-36-11
消防法
危-4-2-III
hazard_code
Xi,F

化学と産業

用途と製造

UsesUsed in organic synthesis and as a peptide coupling reagent; [Merck Index]
応用分野 · 2 件

用途有機合成原料。

使用Halogenated derivatives were used as substrates for direct, asymmetric alkynylation of cyclic -ketoesters using chiral phase-transfer catalysts. Also employed in a one-pot , four-component synthesis of benzene-1,2,3,5-tetracarboxylates promoted by Ph3P.

上流・下流製品情報

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T&W GROUP021-61551611 13296011611 · [email protected]

補足説明

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

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