2,2-ジメチルグルタル酸

2,2-Dimethylglutaric acid

HCID 12681CAS 681-57-2

基本情報

標準SMILES: CC(C)(CCC(=O)O)C(=O)O
InChIKey: BTUDGPVTCYNYLK-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

2,2-dimethylglutaric acid is an alpha,-dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position C-2. It has a role as a metabolite.

名称と識別子

優先名称: 2,2-Dimethylglutaric acid
IUPAC: 2,2-dimethylpentanedioic acid
現地名: 2,2-ジメチルグルタル酸
英語名: 2,2-Dimethylglutaric acid
分子式: C7H12O4
分子量: 160.17

名称と別名

2,2-DIMETHYLGLUTARIC ACID681-57-22,2-Dimethylpentanedioic acidUNII-S46AMQ2G6CS46AMQ2G6CEINECS 211-655-9glutaric acid, 2,2-dimethyl-DTXSID6021585Pentanedioic acid, 2,2-dimethyl-DTXCID501585BTUDGPVTCYNYLK-UHFFFAOYSA-NSC 61979

名称をさらに表示

2,2-ジメチルグルタル酸2,2-ジメチルペンタン二酸1,1-ジメチル-1,3-ジカルボキシプロパンTIMTEC-BB SBB0081992,2-dimethylglutaricaci2,2-DimethylglutaricAcid>2,2-Dimethylpentanedioc acid2,2-DIMETHYLGLUTARIC ACID, 98+%2,2-Dimethylpentane-1,5-dioic acid

NSC-61979.alpha.,.alpha.-Dimethylglutaric acidCHEBI:684591,1-DIMETHYL-1,3-PROPANEDICARBOXYLIC ACIDRefChem:81089alpha,alpha-Dimethylglutaric acid211-655-9BTUDGPVTCYNYLK-UHFFFAOYSA-N

データベース識別子

CAS: 681-57-2
PubChem CID: 12681
DTXSID: DTXSID6021585
ChEMBL: CHEMBL3184301
ChEBI: CHEBI:68459
UNII: S46AMQ2G6C
EC Number: 211-655-9
Nikkaji: J60.748G

物性

構造計算による物性

XLogP: 0.7
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: 171

実験および物理化学的性質

LogP0.67

物理化学的性質

融点: 82 · 82-86 °C (lit.)
沸点: 200 °C · 200 °C / 2mmHg
比重(密度): 1.3681 · 1.3681 (rough estimate)
屈折率: 1.4328 · 1.4328 (estimate)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(Pka): 4.58 · 4.58±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
水溶解度: 水で加水分解します。
BRN: 1768501 · 1768501
InChI: InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey: BTUDGPVTCYNYLK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCC(O)=O
CAS データベース: 681 · 681-57-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,2-Dimethylglutaric acid(681-57-2)

化学的性質

化学的特性white granular powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 64.7% (11 of 17) of all reports.

Warning

H315 (35.3%): 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 17 reports by companies from 4 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 (35.3%)

安全データ

wgk: 3
hs_code: 29171990
risk_code: 36/37/38
化審法: (2)-2561
hazard_code: Xi
safety_code: 22-24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2,2-Dimethylglutaric acid is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

一般的な説明The vapour pressures of 2,2-dmethylglutaric acid at different temperatures was studied using Knudsen mass-loss effusion technique.