3-メチルジヒドロフラン-2,5-ジオン

Methylsuccinic anhydride

HCID 20051CAS 4100-80-5

基本情報

標準SMILES: CC1CC(=O)OC1=O
InChIKey: DFATXMYLKPCSCX-UHFFFAOYSA-N
分子式: C5H6O3
平均分子量: 114.1 g/mol
単同位体質量: 114.03169405

概要

3-methylsuccinic anhydride is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It is functionally related to a succinic anhydride.

名称と識別子

優先名称: Methylsuccinic anhydride
IUPAC: 3-methyloxolane-2,5-dione
現地名: 3-メチルジヒドロフラン-2,5-ジオン
英語名: Methylsuccinic anhydride
分子式: C5H6O3
分子量: 114.1

名称と別名

Methylsuccinic anhydride3-methyloxolane-2,5-dione3-Methylsuccinic anhydride2,5-Furandione, dihydro-3-methyl-EINECS 223-870-5NSC 65437AI3-112083,4-Dihydro-3-methyl-2,5-furandioneCHEBI:87587DTXSID10871900RefChem:158319DTXCID60819514

名称をさらに表示

3-メチルジヒドロフラン-2,5-ジオン2-メチルこはく酸無水物3,4-ジヒドロ-3-メチル-2,5-フランジオン3-メチル-3,4-ジヒドロ-2,5-フランジオンピロ酒石酸無水物3-メチルテトラヒドロフラン-2,5-ジオンメチルこはく酸無水物メチルこはく無水物Nsc65437Succinic anhydrSacubitrilat impurity 32

223-870-5DFATXMYLKPCSCX-UHFFFAOYSA-N4100-80-53-methyldihydrofuran-2,5-dionePyrotartaric anhydride2-Methylsuccinic anhydrideMethylsuccinicanhydrideSuccinic anhydride, methyl-

データベース識別子

CAS: 4100-80-5、6973-20-2
PubChem CID: 20051
DTXSID: DTXSID10871900
ChEBI: CHEBI:87587
EC Number: 223-870-5
Nikkaji: J80.746J

物性

構造計算による物性

XLogP: 0.1
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 33 · 33-35 °C (lit.)
沸点: 238 · 238-240 °C (lit.)
比重(密度): 1.22 g/mL · 1.22 g/mL at 25 °C (lit.)
屈折率: 1.463 · 1.4630 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: solid
色: Off-white
InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
InChIKey: DFATXMYLKPCSCX-UHFFFAOYSA-N
SMILES: O1C(=O)CC(C)C1=O
LogP: -0.354 · -0.354 (est)
EPAの化学物質情報: 2 · 2,5-Furandione, dihydro-3-methyl- (4100-80-5)

化学的性質

化学的特性Colorless to pale yellow liquid(or solid)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.