3-ヒドロキシグルタル酸ジエチル

Diethyl 3-hydroxyglutarate

HCID 96259CAS 32328-03-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CC(O)CC(=O)OCC
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
分子式: C9H16O5
平均分子量: 204.22 g/mol
単同位体質量: 204.09977361

概要

structure in first source

名称と識別子

優先名称: Diethyl 3-hydroxyglutarate
IUPAC: diethyl 3-hydroxypentanedioate
現地名: 3-ヒドロキシグルタル酸ジエチル
英語名: Diethyl 3-hydroxyglutarate
分子式: C9H16O5
分子量: 204.22

名称と別名

Diethyl 3-hydroxyglutarate32328-03-3DTXSID10186061RefChem:587146DTXCID20108552250-992-6Diethyl 3-hydroxypentanedioateDiethyl-3-Hydroxyglutarate3-Hydroxyglutaric Acid Diethyl EsterMFCD00009202Pentanedioic acid, 3-hydroxy-, diethyl esterSCHEMBL1258369

名称をさらに表示

3-ヒドロキシグルタル酸ジエチル3-ヒドロキシペンタン二酸ジエチルジエチル 3-ヒドロキシグルタレトジエチル3-ヒドロキシグルタラート1,5-ジエチル 3-ヒドロキシペンタンジオアートEinecs 250-992-6Diethyl 3-hydroxygluDiethyl-3-hdroxyglutarateLevocarnitine Impurity 63Phenyl Acetate Impurity 62Diethyl3-Hydroxyglutarate>iethyl3-hydroxypentanedioateDIETHYL-BETA-HYDROXYGLUTARATEDiethyl 3-hydroxyglutarate 95%

Diethyl- .beta.-hydroxyglutarateNSC62681NSC 62681NSC-62681D3196H10819EN300-1588681Diethyl3-hydroxyglutarate

データベース識別子

CAS: 32328-03-3
PubChem CID: 96259
DTXSID: DTXSID10186061
EC Number: 250-992-6
Nikkaji: J236.701G

物性

構造計算による物性

XLogP: 0
極性表面積: 72.8 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 8
重原子数: 14
形式電荷: 0
複雑度: 170

物理化学的性質

沸点: 156 · 156-157 °C/23 mmHg (lit.)
比重(密度): 1.103 g/mL · 1.103 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.439(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
酸解離定数(Pka): 13.6 · 13.60±0.20(Predicted)
色: Colorless to Light yellow
BRN: 1709448 · 1709448
InChI: InChI=1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CC(O)CC(OCC)=O
CAS データベース: 32328 · 32328-03-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · Diethyl 3-hydroxyglutarate(32328-03-3)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

wgk: 3
hs_code: 29181990
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

応用分野 · 1 件

使用Diethyl 3-hydroxyglutarate (D3HG) is an important organic compound or pharmaceutical intermediate ingredient. It has antihypercholesterolaemic properties. D3HG can be hydrolysed enzymatically to produce the major enantiomer pure mono ester (3S)-4-carbamoyl-3-hydroxybutanoate ethyl ester.