ジエチルマロン酸

Malonic acid, diethyl-

HCID 68185CAS 510-20-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(CC)(C(=O)O)C(=O)O
InChIKey: LTMRRSWNXVJMBA-UHFFFAOYSA-N
分子式: C7H12O4
平均分子量: 160.17 g/mol
単同位体質量: 160.07355886

概要

isomer of diethyl malonate which is a di-ester

名称と識別子

優先名称: Malonic acid, diethyl-
IUPAC: 2,2-diethylpropanedioic acid
現地名: ジエチルマロン酸
英語名: DIETHYLMALONIC ACID
分子式: C7H12O4
分子量: 160.17

名称と別名

Diethylmalonic acid510-20-32,2-diethylpropanedioic acidPropanedioic acid, diethyl-3,3-Pentanedicarboxylic acidMalonic acid, diethyl-QHT44LOC3WNSC-1986DTXSID9060150RefChem:133514Propanedioic acid, diethylDTXCID6040953

名称をさらに表示

ジエチルマロン酸3,3-ペンタンジカルボン酸2,2-ジエチルマロン酸2,2-ジエチルプロパン二酸DiethylMalonateGrRARECHEM AL BO 2167Diethylmalonic acid 98%diethyl-propanedioicaciDiethylMalonateForSynthesis

208-111-82,2-Diethylmalonic aciddiethylpropanedioic acidUNII-QHT44LOC3WMFCD00004202NSC 1986EINECS 208-111-8NSC1986

データベース識別子

CAS: 510-20-3
PubChem CID: 68185
DTXSID: DTXSID9060150
UNII: QHT44LOC3W
EC Number: 208-111-8
Nikkaji: J6.259F

物性

構造計算による物性

XLogP: 1.1
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 11
形式電荷: 0
複雑度: 153

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionSolid; [Merck Index] White crystalline solid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 129 · 129-131 °C (lit.)
沸点: 328.8 °C · 328.8°C (rough estimate)
比重(密度): 1.3681 · 1.3681 (rough estimate)
屈折率: 1.4336 · 1.4336 (estimate)
闪点: 61 °C · 61 °C
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 1 · pK1:2.151;pK2:7.417 (25°C)
外見: powder
Merck: 13 · 13,3151
BRN: 1768554 · 1768554
InChI: 1S/C7H12O4/c1-3-7(4-2,5(8)9)6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey: LTMRRSWNXVJMBA-UHFFFAOYSA-N
SMILES: CCC(CC)(C(O)=O)C(O)=O
CAS データベース: 510 · 510-20-3(CAS DataBase Reference)
EPAの化学物質情報: Propanedioic acid, diethyl- (510-20-3)

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 39 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

Regulatory Information · 2 件

Chemical: Propanedioic acid, diethyl-

Propanedioic acid, diethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 2,2-Dimethylmalonic acid.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPropanedioic acid, 2,2-diethyl-: INACTIVE

応用分野

使用Diethylmalonic acid is used in chemistry as a buffer with a capacity of pH values above 5.8.

上流・下流製品情報

下流製品

2-エチル酪酸 2,2-ジエチルグリシン

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