マロン酸1-メチル

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-oxopropanoic acid · Methyl hydrogen malonate · 3-methoxy-3-oxopropanoate

https://huagongshe.com/ja/chemical/538366

識別子と物理属性

CAS No.	16695-14-0
分子式	C4H6O4
平均分子量	118.09 g/mol
単同位体質量	118.02660867 g/mol
SMILES	COC(=O)CC(=O)O
InChIKey	PBVZQAXFSQKDKK-UHFFFAOYSA-N
PubChem CID	538366
ChEBI	CHEBI:184595
EC No.	681-348-6
DTXSID	DTXSID401347001
現地名	マロン酸1-メチル

化学・物理的性質

XLogP	-0.4
極性表面積	63.6
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
沸点	232℃
密度	1.128
屈折率	1.428
引火点	104℃
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	solid
pKa（酸解離定数）	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

化学的特性

Clear Liquid

安全性と法規制

GHS 分類	WarningH302 (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 exposureRespiratory 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.
Hazard Classes and Categories	Acute Tox. 4 (28.6%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (85.7%)
水環境危害等級（WGK）	WGK 3
税関コード	29161900
危険文句（R）	36/37/38
安全措置（S）	26-37
貯蔵分類	11 - Combustible Solids

用途

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.