Ethyl 2-butynoate (HCID 78043)

名称と識別子

優先名称: Ethyl 2-butynoate
IUPAC: ethyl but-2-ynoate
現地名: テトロール酸エチル
英語名: Ethyl 2-butynoate
分子式: C6H8O2
分子量: 112.13

名称と別名

Ethyl 2-butynoate4341-76-8Ethyl tetrolate6UG3A7S3GBDTXSID20195846RefChem:594264DTXCID60118337224-395-6ethyl but-2-ynoate2-Butynoic Acid Ethyl Ester2-Butynoic acid, ethyl esterbut-2-ynoic acid ethyl ester

名称をさらに表示

テトロール酸エチル2-ブチン酸エチルテトロール酸エチル2-ブチン酸エチル, 98%2-butynoateEthyl ButynoateEthyltetrolate,Tethyle2-butynoateEthyl2-butynoate,98+%Ethyl 2-butynoate, 95%Ethyl 3-methylpropiolate

MFCD00015182ETHYL-2-BUTYNOATETetrolic Acid Ethyl EsterEthyl 2-butynoate, 98%ethyl but-2-ynoatAS-14742T1052Ethyl2-butynoate

データベース識別子

CAS: 4341-76-8
PubChem CID: 78043
DTXSID: DTXSID20195846
ChEMBL: CHEMBL4094027
UNII: 6UG3A7S3GB
EC Number: 224-395-6
Nikkaji: J2.513.905D、J205.719K

物性

構造計算による物性

XLogP: 1.5
極性表面積: 26.3 Å²
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: 8
形式電荷: 0
複雑度: 135

物理化学的性質

沸点: 160 · 160-161 °C/730 mmHg (lit.)
比重(密度): 0.962 g/mL · 0.962 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.436(lit.)
闪点: 145 °F · 145 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
溶解性: クロロホルム、酢酸エチル
外見: 粉
比重: 0.962 · 0.962
色: 灰色から赤、茶色へ
水溶解度: 水、クロロホルム、酢酸エチルと混和します。
BRN: 1744948 · 1744948
InChI: 1S/C6H8O2/c1-3-5-6(7)8-4-2/h4H2,1-2H3
InChIKey: FCJJZKCJURDYNF-UHFFFAOYSA-N
SMILES: CCOC(=O)C#CC
CAS データベース: 4341 · 4341-76-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · Ethyl 2-butynoate(4341-76-8)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (10.4%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (10.4%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

F: 10-23
wgk: 3
ridadr: 1993
hs_code: 29161900
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 3.2
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Ethyl 2-butynoate is used as a precursor for the synthesis of 3-ethyl, 1-methyl 1-(2-nitrophenyl)-cyclopent-3-ene-1,3-dicarboxylate, alkenylsilanols and tricyclic aziridine derivatives. It acts as a methanogenesis inhibitor. As an electron deficient alkyne derivative, it plays a vital role in the preparation of 1,3-dienes catalyzed by rhodium(I)/H8-BINAP complex.

一般的な説明Ethyl 2-butynoate, a 2-alkynoate is a methanogenesis inhibitor. It is an electron deficient internal alkyne that has been reported to undergo codimerization with alkenes to form 1,3-dienes catalyzed by rhodium(I)/H8-BINAP complex. The annulation of thioamides with ethyl 2-butynoate catalyzed by tri-n-butylphosphine to form thiazolines has been investigated.