イタコン酸ジメチル

Dimethyl itaconate

HCID 69240CAS 617-52-7
部分構造検索類似構造を探す

基本情報

標準SMILES
C=C(CC(=O)OC)C(=O)OC
InChIKey
ZWWQRMFIZFPUAA-UHFFFAOYSA-N
分子式
C7H10O4
平均分子量
158.15 g/mol
単同位体質量
158.0579088

概要

structure in first source

名称と識別子

優先名称
Dimethyl itaconate
IUPAC
dimethyl 2-methylidenebutanedioate
現地名
イタコン酸ジメチル
英語名
Dimethyl itaconate
分子式
C7H10O4
分子量
158.15

名称と別名

Dimethyl itaconate617-52-7Dimethylitaconatedimethyl 2-methylidenebutanedioate11JIB0YI93Butanedioic acid, 2-methylene-, 1,4-dimethyl esterNSC-9385DTXSID80210701NSC-385RefChem:134250DTXCID70133192210-519-6
名称をさらに表示
イタコン酸ジメチル1-プロペン-2,3-ジカルボン酸ジメチル2-メチレンこはく酸ジメチル2-メチレンブタン二酸ジメチルジメチルイタコナートメチレンこはく酸ジメチルメチルイタコン酸DIMETHYL METHYLENESUCCINATEC7H10O4109533-100Gized with HQ)METHYL ITACONATEItaconate (stabiLDimethyl itaconate,97%
Dimethyl 2-methylenesuccinate1,4-dimethyl 2-methylidenebutanedioateItaconic acid dimethyl esterButanedioic acid, methylene-, dimethyl esterItaconic acid, dimethyl esterCCRIS 7232EINECS 210-519-6MFCD00008446

データベース識別子

CAS
617-52-7
PubChem CID
69240
DTXSID
DTXSID80210701
ChEMBL
CHEMBL4750162
UNII
11JIB0YI93
EC Number
210-519-6
Nikkaji
J45.119C

物性

構造計算による物性

XLogP
0.5
極性表面積
52.6 Ų
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
5
重原子数
11

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

物理化学的性質

融点
37 · 37-41 °C (lit.)
沸点
208 °C · 208 °C (lit.)
比重(密度)
1.124 g/mL · 1.124 g/mL at 25 °C (lit.)
蒸気圧
4.05 Pa · 4.05Pa at 20℃
屈折率
1.4457 · 1.4457 (estimate)
闪点
213 °F · 213 °F

化学的性質

化学的特性white crystalline low melting mass or liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 55.6% (5 of 9) of all reports.

Danger

H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

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

Status: Active Update: 17-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16997

Butanedioic acid, methylene-, dimethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

安全データ

F
3
wgk
3
tsca
TSCA listed
hs_code
29171900
化審法
(2)-1130, (2)-1142
safety_code
24/25

化学と産業

用途と製造

General Manufacturing InformationButanedioic acid, 2-methylene-, 1,4-dimethyl ester: ACTIVE
応用分野 · 3 件

用途有機合成原料。

使用Dimethyl Itaconate is a chemical reagent used in the synthesis of functionalized 2-isoxazolines used in fragment-based drug discovery.

一般的な説明Dimethyl itaconate undergoes enantioselective Rh(I)-catalyzed hydrogenation which can be enhanced by appropriate choice of substituents on aromatic ring of (1,2-diarylphosphinoxy)cyclohexane.

調製方法

純化方法Crystallise the ester from MeOH by cooling to -78o. [Beilstein 2 IV 2229.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

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