CAS 18069-17-5 2-Methylglutaric Acid (HCID 12046)

概要

2-methylglutaric acid is an alpha,-dicarboxylic acid that is glutaric acid substituted at position 2 by a methyl group. It has a role as a mammalian metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-methylglutarate(2-).

名称と識別子

優先名称: 2-Methylglutaric Acid
IUPAC: 2-methylpentanedioic acid
現地名: 2-メチルグルタル酸
英語名: 2-Methylglutaric acid
分子式: C6H10O4
分子量: 146.14

名称と別名

2-METHYLGLUTARIC ACID18069-17-5CHEBI:68567RefChem:476053620-991-92-Methylpentanedioic acid617-62-9alpha-Methylglutaric acidPentanedioic acid, 2-methyl-Glutaric acid, 2-methyl-2-METHYLGLUTARICACID2-Methylglutarate

名称をさらに表示

2-メチルグルタル酸AKOS 237-134RARECHEM AL BO 0092A-METHYLGLUTARIC ACID2-MethylglutaricAcid98%2-Methylglutaric acid 98%2-Methylglutaric acid,99%2-Methylglutaric Acid (Solution)Pentanedioic acid, 2-methyl-, (.+/-.)-

.alpha.-Methylglutaric acid2-methyl-glutaric acidNSC408456Pentanedioic acid,2-methyl-DTXSID4021632MFCD000026612-methyl-pentanedioic acid2-Methylglutaric acid, 98%

データベース識別子

CAS: 18069-17-5、617-62-9
PubChem CID: 12046
DTXSID: DTXSID4021632
ChEMBL: CHEMBL1971317
ChEBI: CHEBI:68567
UNII: U6769P7A6Y
EC Number: 210-521-7、620-991-9
Nikkaji: J22.514B

物性

構造計算による物性

XLogP: 0.1
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: 10
形式電荷: 0
複雑度: 141

実験および物理化学的性質

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

Solubility908 mg/mL

Physical DescriptionSolid

Collision Cross Section · 3 件

123.84 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

137.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

137.2 Å² [M+Na]+

物理化学的性質

融点: 80 · 80-82 °C(lit.)
沸点: 214 · 214-215 °C22 mm Hg(lit.)
比重(密度): 1.4528 · 1.4528 (rough estimate)
屈折率: 1.4336 · 1.4336 (estimate)
闪点: 214 · 214-215°C/22mm
外見: powder
BRN: 1723219 · 1723219
InChI: 1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey: AQYCMVICBNBXNA-UHFFFAOYSA-N
SMILES: CC(CCC(O)=O)C(O)=O
CAS データベース: 18069 · 18069-17-5(CAS DataBase Reference)

化学的性質

化学的特性white to almost white fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 22-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/11216

Hazard Classes and Categories · 2 件

Acute Tox. 4 (85.7%)

Skin Irrit. 2 (90.9%)

安全データ

wgk: 3
hs_code: 29171990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing InformationPentanedioic acid, 2-methyl-: ACTIVE

応用分野

使用2-Methylglutaric acid was used in the preparation of acetic acid.

調製方法

純化方法Crystallise the acid from distilled water, then dry it under vacuum over conc H2SO4. [Beilstein 2 IV 1989.]

上流・下流製品情報

上流原料

エタノール水酸化ナトリウムシアン化カリウム 1,3-ジブロモブタン

サプライヤー74 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

苏州道澜生物医药科技有限公司15952404857 · [email protected]

化合物ノート

読み込み中…

2-メチルグルタル酸

基本情報

概要