CAS 16695-14-0 3-Methoxy-3-oxopropanoic acid (HCID 538366)

名称と識別子

優先名称: 3-Methoxy-3-oxopropanoic acid
IUPAC: 3-methoxy-3-oxopropanoic acid
現地名: マロン酸1-メチル
英語名: Monomethyl malonate
分子式: C4H6O4
分子量: 118.09

名称と別名

3-Methoxy-3-oxopropanoic acid16695-14-0DTXSID401347001RefChem:503105DTXCID30202919681-348-6Methyl hydrogen malonatePropanedioic acid 1-methyl esterMFCD006677963-Methoxy-3-oxo-propanoic acidMethylhydrogenmalonateSCHEMBL180823

名称をさらに表示

マロン酸1-水素3-メチルマロン酸水素1-メチルマロン酸1-メチルマロン酸モノメチル3-メトキシ-3-オキソプロパン酸3-methoxy-3-oxopropanoateAURORA KA-64641-Methyl malonatemonmethyl malonateMonomethyl malonate3-Methoxy-3-oxopropanoicaci(Methoxycarbonyl)acetic acidMethyl hydrogen malonate, 96%

SCHEMBL4105014SCHEMBL7343337Monomethyl malonate, AldrichCPR3-Methoxy-3-oxopropanoic acid #CHEBI:184595AKOS006222785CS-W007829FP32631

データベース識別子

CAS: 16695-14-0
PubChem CID: 538366
DTXSID: DTXSID401347001
ChEBI: CHEBI:184595
EC Number: 681-348-6
Nikkaji: J128.504A

物性

構造計算による物性

XLogP: -0.4
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 107

物理化学的性質

沸点: 232 ℃ · 232℃
比重(密度): 1.128 · 1.128
屈折率: 1.428 · 1.428
闪点: 104 ℃ · 104℃
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 2.83 · 2.83±0.32(Predicted)
InChI: 1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
SMILES: COC(=O)CC(O)=O

化学的性質

化学的特性Clear Liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 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 CategoriesAcute Tox. 4 (28.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

安全データ

wgk: WGK 3
hs_code: 29161900
risk_code: 36/37/38
safety_code: 26-37
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Lactonization of olefins with monomethyl ester of malonic acid and ceric ammonium nitrate was carried out in acetic acid and in acetonitrile under simple mechanical stirring or ultrasound irradiation. Lactonization of olefins with CAN and monomethyl ester of malonic acid under ultrasound irradiation shows an acceleration with respect to the analogous mechanically stirred reaction.