tert-Butyl propiolate (HCID 543038)

名称と識別子

優先名称: tert-Butyl propiolate
IUPAC: tert-butyl prop-2-ynoate
現地名: プロピオール酸tert-ブチル
英語名: TERT-BUTYL PROPIOLATE
分子式: C7H10O2
分子量: 126.15

名称と別名

tert-Butyl propiolate13831-03-3DTXSID50337479RefChem:896486DTXCID40288567627-220-5tert-butyl prop-2-ynoatePropiolic acid tert-butyl ester2-Propynoic acid, 1,1-dimethylethyl esterMFCD00060100t-butyl propiolateTERT-BUTYLPROPIOLATE

名称をさらに表示

プロピオール酸tert-ブチルプロピン酸tert-ブチルプロパルギル酸tert-ブチルプロピオル酸tert-ブチルプロピオール酸 tert-ブチルプロピオル酸 tert-ブチルプロパルギル酸 tert-ブチルtert-ブチルプロパ-2-イノアートtert-ブチル=プロピオラートｔｅｒｔ-ブチルプロピオール酸1,1-Dimethylethyl 2-propynoate141008ert-Butylpropiolatetert-ButylPropiolate>Propiolicacidbutylestertert-Butyl 2-propynoate

BOC-acetylenePropargylic Acid tert-Butyl Estertert-Butyl Propargylatetert-Butyl propiolate #tert-Butyl propiolate, 98%2-propynoic acid t-butylesterPropynoic acid, t-butyl esterSCHEMBL1060660

データベース識別子

CAS: 13831-03-3
PubChem CID: 543038
DTXSID: DTXSID50337479
EC Number: 627-220-5
Nikkaji: J208.915G

物性

構造計算による物性

XLogP: 1.6
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: 9
形式電荷: 0
複雑度: 153

物理化学的性質

融点: 18 · 18-20 °C (lit.)
沸点: 52 · 52-53 °C/27 mmHg (lit.)
比重(密度): 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.418(lit.)
闪点: 82 °F · 82 °F
貯蔵温度: 2 · Keep in dark place,Inert atmosphere,2-8°C
外見: 液体
色: 無色透明～黄色
BRN: 1747175 · 1747175
InChI: InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey: XGTPDIIFEPTULX-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C#C
CAS データベース: 13831 · 13831-03-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): 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 (98%): 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 49 reports by companies from 7 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 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

安全データ

F: 4.5-10-23
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29161995
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 3.1
packing_group: II
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

使用TERT-BUTYL PROPIOLATE is used to prepare heterocycles,1,2 alkaloids,3 and unsaturated amino acids.4

一般的な説明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..