CAS 818-38-2 Diethyl glutarate (HCID 13163)

基本情報

CAS: 818-38-2
標準SMILES: CCOC(=O)CCCC(=O)OCC
InChIKey: OUWSNHWQZPEFEX-UHFFFAOYSA-N
分子式: C9H16O4
平均分子量: 188.22 g/mol
単同位体質量: 188.10485899

概要

Diethyl glutarate is a diester obtained by the formal condensation of carboxy groups of glutaric acid with two molecules of ethanol respectively. It has a role as a metabolite. It is functionally related to a glutaric acid.

名称と識別子

優先名称: Diethyl glutarate
IUPAC: diethyl pentanedioate
現地名: グルタル酸ジエチル
英語名: Diethyl glutarate
分子式: C9H16O4
分子量: 188.22

名称と別名

DIETHYL GLUTARATE818-38-2Diethyl pentanedioateEthyl glutarateGlutaric acid diethyl esterGlutaric acid, diethyl ester84O6XW9RFEDTXSID5061162NSC-8890CHEBI:87319glutarate diethyl esterRefChem:587227

名称をさらに表示

グルタル酸ジエチルペンタン二酸ジエチルグルタル酸エチルグルタル酸ジエチルグルタール酸ジエチル1,5-ジエチルペンタンジオアートiethylglutarateDiethyl glutaratRARECHEM AL BI 0547DiethylGlutarate>Diethyl PentanediateDiethylglutarate,98%Glutaric acid diethyl

DTXCID8048236212-451-2Pentanedioic acid, diethyl esterNSC 8890MFCD00009212Pentanedioic acid, 1,5-diethyl esterQ27159522Glutaric acid, diethyl ester (6CI,7CI,8CI); Pentanedioic acid, diethyl ester (9CI); Diethyl glutarate; Diethyl pentanedioate; Ethyl glutarate

データベース識別子

CAS: 818-38-2
PubChem CID: 13163

物性

構造計算による物性

XLogP: 1
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: 8
重原子数: 13
形式電荷: 0
複雑度: 147

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -24.1 °C · -24.1°C
沸点: 237 °C · 237 °C(lit.)
比重(密度): 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.423(lit.)
闪点: 205 °F · 205 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1777327 · 1777327
Henry's Law Constant: 1.7 · 1.7×101 mol/(m3Pa) at 25℃, Ebert et al. (2023)
Dielectric constant: 6.7 · 6.7(30℃)
InChI: 1S/C9H16O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h3-7H2,1-2H3
InChIKey: OUWSNHWQZPEFEX-UHFFFAOYSA-N
SMILES: CCOC(=O)CCCC(=O)OCC

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 2 reports by companies from 1 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

Chemical: Pentanedioic acid, diethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Diethyl glutarate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29171900
化審法: (2)-3088
消防法: 危-4-3-III
safety_code: 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 InformationPentanedioic acid, 1,5-diethyl ester: ACTIVE

応用分野

用途有機合成原料。

使用Diethyl Glutarate has a role as a metabolite. It derives from a glutaric acid (G598000) an organic acid found in human urine which may be used for the detection of metabolic or other health disorders.

上流・下流製品情報

上流原料

化合物ノート

読み込み中…

グルタル酸ジエチル