2-メチレンマロン酸ジエチル

1,3-Diethyl 2-methylenepropanedioate

HCID 95118

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3377-20-6
標準SMILES: C=C(C(=O)OCC)C(=O)OCC
InChIKey: BQHDXNZNSPVVKB-UHFFFAOYSA-N
分子式: C8H12O4
平均分子量: 172.18 g/mol
単同位体質量: 172.07355886

名称と識別子

優先名称: 1,3-Diethyl 2-methylenepropanedioate
IUPAC: diethyl 2-methylidenepropanedioate
現地名: 2-メチレンマロン酸ジエチル
英語名: diethyl methylidenemalonate
分子式: C8H12O4
分子量: 172.18

名称と別名

3377-20-6Diethyl methylidenemalonateDTXSID901033182DEMMRefChem:587122DTXCID2013807601,3-Diethyl 2-methylenepropanedioatediethyl 2-methylenemalonateDiethyl methylenemalonatediethyl 2-methylidenepropanedioatePropanedioic acid, methylene-, diethyl esterMFCD01756915

名称をさらに表示

メチレンマロン酸ジエチル2-メチレンマロン酸ジエチルメチレンプロパン二酸ジエチルエチレン-1,1-ジカルボン酸ジエチル1,3-ジエチル 2-メチリデンプロパンジオアートSKL217diethyl methylidenepropanedioateDiethyl ethylene-1,1-dicarboxylateMethylenemalonic acid diethyl esterMethylenepropanedioic acid diethyl ester

Diethyl 2-Methylenemalonate (Stabilized with TBC, >85%)Propanedioic acid, 2-methylene-, 1,3-diethyl esterEthyl methylenemalonate1,1-DicarbethoxyetheneMethylene diethylmalonateDiethyl2-methylenemalonateBRN 1723773Malonic acid, methylene-, diethyl ester

データベース識別子

CAS: 3377-20-6
PubChem CID: 95118
DTXSID: DTXSID901033182
ChEMBL: CHEMBL1985058
EC Number: 815-045-9
Nikkaji: J121.398I

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: 12
形式電荷: 0
複雑度: 175

物理化学的性質

融点: 135.5 · 135.5-136.5 °C(Solv: ethanol (64-17-5))
沸点: 210 °C · 210 °C
比重(密度): 1.052 g/cm3 · 1.052 g/cm3(Temp: 25 °C)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: クロロホルム（微量）、ジクロロメタン（微量）
外見: 油
色: ライトイエロー
安定性: 光に敏感

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (95.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H317 (95.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (95.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 23 reports by companies from 2 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Corr. 1 (95.7%)；Skin Sens. 1 (95.7%)；Eye Dam. 1 (95.7%)

法規制情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

安全データ

tsca: TSCA listed
毒性: mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 147, 1954.

化学と産業

用途と製造

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

応用分野

使用Diethyl 2-methylenemalonate could be a used reagent for synthesizing donor-acceptor cyclobutanes via copper acetate or iron trichloride catalyzed [2+2] cycloaddition.g