CAS 4839-46-7 3,3-Dimethylglutaric acid (HCID 20984)

概要

3,3-dimethylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted by two methyl groups at the C-3 position. 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: 3,3-Dimethylglutaric acid
IUPAC: 3,3-dimethylpentanedioic acid
現地名: 3,3-ジメチルグルタル酸
英語名: 3,3-Dimethylglutaric acid
分子式: C7H12O4
分子量: 160.17

名称と別名

3,3-DIMETHYLGLUTARIC ACID3,3-Dimethylpentanedioic acid4839-46-7Pentanedioic acid, 3,3-dimethyl-3,3-DimethylglutarateGlutaric acid, 3,3-dimethyl-TF8F62R475NSC-14987NSC-49114DTXSID9063617CHEBI:68502RefChem:485583

名称をさらに表示

3,3-ジメチルグルタル酸3,3-ジメチルペンタン二酸3，3ジメチルグルタル酸3,3-ジメチルグルタール酸3,3‐ジメチルグルタル酸3,3-ジメチルグルタル酸>98%3,3-ジメチルグルタル酸, 98+%3,3-Dimethylglutaric3,3-DIMETHYLPENTANEDIO3,3-dimethylglutaricacib,b-Dimethylglutaric acid3,3-dimethylpentanedioate

DTXCID6040618225-425-0MFCD00002716NSC 49114.beta.,.beta.-Dimethylglutaric acidNSC 14987beta,beta-Dimethylglutaric acid3,3-dimethyl-pentanedioic acid

データベース識別子

CAS: 4839-46-7
PubChem CID: 20984
DTXSID: DTXSID9063617
ChEMBL: CHEMBL1605317
ChEBI: CHEBI:68502
UNII: TF8F62R475
EC Number: 225-425-0
Nikkaji: J135.759J

物性

構造計算による物性

XLogP: 0.4
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

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

Melting Point103.5 °C

Physical Description · 2 件

White crystalline powder; [Alfa Aesar MSDS]

Solid

物理化学的性質

融点: 100 · 100-102 °C (lit.)
沸点: 290 °C · 290 °C
比重(密度): 1 · 1,42 g/cm3
屈折率: 1.4336 · 1.4336 (estimate)
闪点: 89 · 89-90°C/2mm
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 微結晶性粉末
酸解離定数(Pka): 1 · pK1:3.70;pK2:6.34 (25°C)
色: 白からベージュ
水溶解度: 溶ける
BRN: 1765439 · 1765439
InChI: 1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey: DUHQIGLHYXLKAE-UHFFFAOYSA-N
SMILES: CC(C)(CC(O)=O)CC(O)=O
CAS データベース: 4839 · 4839-46-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,3-Dimethylglutaric acid(4839-46-7)
EPAの化学物質情報: 3 · Pentanedioic acid, 3,3-dimethyl- (4839-46-7)

化学的性質

化学的特性white to beige fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.

Warning

H315 (95.8%): 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 48 reports by companies from 6 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, 3,3-dimethyl-

Status: Active Update: 20-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32973

Pentanedioic acid, 3,3-dimethyl-: 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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Glutaric acid.

Hazard Classes and CategoriesSkin Irrit. 2 (95.8%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29171990
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

薬理情報

Cellular LocationsExtracellular

用途と製造

Uses · 2 件

Used with other dibasic esters as solvents in paints, cosmetics, and fragrances; [REPROTOX]

Painting (Solvents) [Category: Paint]

General Manufacturing InformationPentanedioic acid, 3,3-dimethyl-: ACTIVE

応用分野 · 2 件

用途有機合成原料。

使用3,3-Dimethylglutaric acid can be used as reactant involved in: Cyclodehydration of diols; Synthesis of conjugates of betulin derivatives used as anti-HIV agents; Preparation of dimeric peptide antagonists of IgG-FcRn interaction; Microwave-assisted protection of glutaraldehyde; Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition; Catalytic, asymmetric transannular aldolizations.