CAS 32864-38-3 tert-Butyl ethyl malonate (HCID 96345)

名称と識別子

優先名称: tert-Butyl ethyl malonate
IUPAC: 3-O-tert-butyl 1-O-ethyl propanedioate
現地名: マロン酸1-tert-ブチル3-エチル
英語名: TERT-BUTYL ETHYL MALONATE
分子式: C9H16O4
分子量: 188.22

名称と別名

tert-Butyl ethyl malonatePropanedioic acid, 1,1-dimethylethyl ethyl esterAI3-05683EINECS 251-269-8DTXSID40186519NSC 69070RefChem:894658DTXCID30109010251-269-832864-38-3T-butyl ethyl malonate3-O-tert-butyl 1-O-ethyl propanedioate

名称をさらに表示

マロン酸1-tert-ブチル3-エチルマロン酸1-エチル3-tert-ブチルマロン酸エチル t－ブチルマロン酸tert-ブチルエチルマロン酸 tert-ブチルエチルマロン酸TERT‐ブチルエチルマロン酸T-ブチルエチルマロン酸TERT-ブチルエチルマロン酸tert-ブチルエチル, 95%1-tert-ブチル 3-エチルプロパンジオアートMaloniTERT-BUTYL ETHYL MALt-Butyl ethyl nalonateTERT-BUTYL ETHYL MALOTEtert-Buty ethyl malonateETHYL TERT-BUTYL MALONATETert- butyl Ethyl Malonoate1-tert-Butyl 3-ethyl malonate

1-tert-butyl 3-ethyl propanedioateMFCD00009193tert-butyl ethyl propanedioatetert-butyl ethyl propane-1,3-dioateethyl tert-butyl propanedioateMalonic Acid tert-Butyl Ethyl EsterAKOS005256179AS-17859

データベース識別子

CAS: 32864-38-3
PubChem CID: 96345
DTXSID: DTXSID40186519
EC Number: 251-269-8
Nikkaji: J319.461B

物性

構造計算による物性

XLogP: 1.5
極性表面積: 52.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 13
形式電荷: 0
複雑度: 190

物理化学的性質

沸点: 83 · 83-85 °C/8 mmHg (lit.)
比重(密度): 0.994 g/mL · 0.994 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.416(lit.)
闪点: 189 °F · 189 °F
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
酸解離定数(Pka): 11.86 · 11.86±0.46(Predicted)
色: Colorless to Almost colorless
水溶解度: ほとんどの一般的な溶剤と混和します。水と混和しない。
BRN: 1776681 · 1776681
InChI: InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3
InChIKey: OCOBFMZGRJOSOU-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC(OCC)=O
CAS データベース: 32864 · 32864-38-3(CAS DataBase Reference)
NISTの化学物質情報: tert-Butyl ethyl malonate(32864-38-3)

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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

Regulatory Information · 2 件

Chemical: Propanedioic acid, 1,1-dimethylethyl ethyl ester

Propanedioic acid, 1,1-dimethylethyl ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

法規制情報

Regulatory Information · 2 件

Chemical: Propanedioic acid, 1,1-dimethylethyl ethyl ester

Propanedioic acid, 1,1-dimethylethyl ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29171900
消防法: 危-4-3-III
safety_code: 23-24/25
hazard_class: CBL
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

用途有機合成用試薬。

使用tert-Butyl ethyl malonate is used in the preparation of polar ester-functionalized aliphatic polysulfone. It is also a useful reagent for organic synthesis.

調製方法 · 1 件

純化方法A likely impurity is monoethyl malonate; check IR for OH bands at 3330 br cm-1 . To ca 50g of ester add ice cold NaOH (50g in 200mL of H2O and 200g of ice). Swirl a few times (filter off ice if necessary), place it in a separating funnel and extract with 2 x 75mL of Et2O. Dry the extract (MgSO4) (since traces of acid decompose the t-Bu group of the ester, the distillation flask has to be washed with aqueous NaOH, rinsed with H2O and allowed to dry). Addition of some K2CO3 or MgO before distilling is recommended to inhibit decomposition. Distil it under reduced pressure through a 10cm Vigreux column (p 11). Decomposition is evidenced by severe foaming due to autocatalytic decomposition and cannot be prevented from accelerating except by stopping the distillation and rewashing the distillation flask with alkali again. [Breslow et al. J Am Chem Soc 66 1287 1944, Hauser et al. J Am Chem Soc 64 2714 1942, Strube Org Synth Coll Vol IV 417 1963, Stube Org Synth 37 35 1957, Beilstein 2 IV 1884.]

上流・下流製品情報

上流原料

トリチルナトリウム EthanediazoniuM, 2-ethoxy-2-oxo-carbon monoxide クロロぎ酸エチル酢酸 tert-ブチルマロン酸水素1-エチルエチルマロニルクロリド tert-ブタノールマロン酸ジエチル炭酸ジエチルイソブテン

下流製品

ニトロ酢酸エチル

サプライヤー100 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

常州帝通化工有限公司+86-0519-88298848 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

化合物ノート

読み込み中…

マロン酸1-tert-ブチル3-エチル

基本情報