Diethyl methylmalonate (HCID 11857)

名称と識別子

優先名称: Diethyl methylmalonate
IUPAC: diethyl 2-methylpropanedioate
現地名: メチルマロン酸ジエチル
英語名: Diethyl methylmalonate
分子式: C8H14O4
分子量: 174.19

名称と別名

DIETHYL METHYLMALONATE609-08-5Diethyl 2-methylmalonateMethylmalonic acid diethyl esterPropanedioic acid, methyl-, diethyl esterdiethyl methylpropanedioateMalonic acid, methyl-, diethyl esterEthyl methylmalonatePropanedioic acid, 2-methyl-, 1,3-diethyl ester2-Methylmalonic acid diethyl esterEthyl methylmalonate (VAN)7KD9S8CQN2

名称をさらに表示

メチルマロン酸ジエチル2-メチルマロン酸ジエチルイソこはく酸ジエチル2-メチルプロパン二酸ジエチルジエチル=2-メチルマロナートジエチルメチルマロネト2-メチルプロパン二酸1,3-ジエチルメチルマロン酸ジエチルエステルジエチルメチルマロナートメチルマロン酸ジエチル, 99%エチルメチルマロン酸DIETHYL 2-METHYLPROPANEDIOATERARECHEM AL BI 0301DiethylisosuccinateDiethyl methylmaloteDiethyl methylmalonaDiethyl MethyMalonatedlethylmethylmalonate

NSC 8700NSC-8700EINECS 210-175-7diethyl alpha-methylmalonateDTXSID0060565DIETHYL .ALPHA.-METHYLMALONATEDiethyl 2methylmalonateRefChem:587247

データベース識別子

CAS: 609-08-5
PubChem CID: 11857
DTXSID: DTXSID0060565
UNII: 7KD9S8CQN2
EC Number: 210-175-7
Nikkaji: J43.453A

物性

構造計算による物性

XLogP: 1.4
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: 12
形式電荷: 0
複雑度: 146

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear colorless liquid; [Acros Organics MSDS]

物理化学的性質

沸点: 198 · 198-199 °C (lit.) 78-80 °C/10 mmHg
比重(密度): 1.022 g/mL · 1.022 g/mL at 20 °C (lit.)
屈折率: 20 · n20/D 1.413(lit.)
闪点: 170 °F · 170 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1000 mg/l · 1000mg/l
酸解離定数(Pka): 13.13 · 13.13±0.46(Predicted)
外見: 液体
比重: 1.013 · 1.013
色: 無色透明
PH: 8 · 8 (1000mg/l, H2O, 20℃)
水溶解度: 混和しない
BRN: 637028 · 637028
InChI: 1S/C8H14O4/c1-4-11-7(9)6(3)8(10)12-5-2/h6H,4-5H2,1-3H3
InChIKey: UPQZOUHVTJNGFK-UHFFFAOYSA-N
SMILES: CCOC(=O)C(C)C(=O)OCC
LogP: 1.256 · 1.256 (est)
CAS データベース: 609 · 609-08-5(CAS DataBase Reference)
NISTの化学物質情報: Propanedioic acid, methyl-, diethyl ester(609-08-5)
EPAの化学物質情報: Propanedioic acid, methyl-, diethyl ester (609-08-5)

化学的性質

化学的特性Colorless mobile liquid. Slightly soluble in water, soluble in alcohol and oils.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 75% (6 of 8) of all reports.

Warning

H315 (25%): Causes skin irritation [Warning Skin corrosion/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 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Propanedioic acid, methyl-, diethyl ester

Status: Active Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/18586

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Malonic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29171990
消防法: 危-4-3-III
safety_code: 23-24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationPropanedioic acid, 2-methyl-, 1,3-diethyl ester: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Diethyl methylmalonate is used as intermediate for the syntheses of pharmaceuticals, e.g. non-steroidal anti-inflammatory agents with 2-acrylpropionic acid structures acrylpropionic acid structure. It is also used in the flavour and fragrance industries. Product Data Sheet

一般的な説明Diethyl methylmalonate reacts with 2-cyclohexenone under abnormal Michael conditions form 2-(3-oxocyclohexyl)-2-cyclohexenone. It causes the alkylation of poly(chloromethylstyrene) during pahse transfer catalysis.