CAS 3739-30-8 (+-)-2-Hydroxy-2-methylbutyric acid (HCID 95433)

概要

2-hydroxy-2-methylbutyric acid is a branched-chain fatty acid that is 2-methylbutyric acid substituted at C-2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a branched-chain fatty acid. It is functionally related to a 2-methylbutyric acid.

名称と識別子

優先名称: (+-)-2-Hydroxy-2-methylbutyric acid
IUPAC: 2-hydroxy-2-methylbutanoic acid
現地名: 2-ヒドロキシ-2-メチル酪酸
英語名: 2-Hydroxy-2-methylbutyric acid
分子式: C5H10O3
分子量: 118.13

名称と別名

2-Hydroxy-2-methylbutyric acid3739-30-8Butanoic acid, 2-hydroxy-2-methyl-CHEBI:68454(+-)-2-Hydroxy-2-methylbutyric acidRefChem:473083223-120-72-Hydroxy-2-methylbutanoic acidMFCD000044762-hydroxy-2-methyl-butanoic acid2-Hydroxy-2-methyl-n-butyric acid2-hydroxy-2-methyl-butyric acid

名称をさらに表示

2-ヒドロキシ-2-メチル酪酸2-メチル-2-ヒドロキシ酪酸2-ヒドロキシ-2-メチルブタン酸2-エチル-2-ヒドロキシプロピオン酸α-ヒドロキシ-α-メチル酪酸2-メチル-2-ヒドロキシブタン酸DK7642-Hydroxy-2-methylbu2-hydroxy-2-methyl-butanoicaci2-Methyl-2-hydroxybutanoic acid2-Ethyl-2-hydroxypropionic acid2-Hydroxy-2-methylbutyricAcid>Butanoic acid, 2-hydroxy-2-methyl-

2-Hydroxy-2-Methyl Butyric acid2-hydroxy-2-methylbutanoicacid2-Hydroxy-2-methylbutanoate2-Methyl-2-hydroxybutyric acidEINECS 223-120-7alpha-Hydroxy-alpha-methylbutyric acidAI3-188832-Hydroxy-2-methylbutyrate

データベース識別子

CAS: 3739-30-8
PubChem CID: 95433
DTXSID: DTXSID70863265
ChEBI: CHEBI:68454
EC Number: 223-120-7
Nikkaji: J186D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 8
形式電荷: 0
複雑度: 99.8

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]

Melting Point74 °C

Physical DescriptionSolid

物理化学的性質

融点: 73 · 73-75 °C (lit.)
沸点: 109 °C · 109 °C / 9mmHg
比重(密度): 1.144 · 1.144±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Soluble in DMSO
外見: powder to crystal
酸解離定数(Pka): 1 · pK1:3.991 (18°C)
色: White to Almost white
水溶解度: ほぼ透明度内
InChI: 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7)
InChIKey: MBIQENSCDNJOIY-UHFFFAOYSA-N
SMILES: CCC(C)(O)C(O)=O
CAS データベース: 3739 · 3739-30-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Hydroxy-2-methylbutyric acid(3739-30-8)

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 41 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

Regulatory Information · 2 件

Chemical: Butanoic acid , 2-hydroxy-2-methyl-

Butanoic acid, 2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2918199890
risk_code: 36/37/38
化審法: (2)-1429
hazard_code: Xi
safety_code: 26-37/39
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 LocationsExtracellular

応用分野 · 1 件

使用2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of ()-taxuyunnanine D.