2-ヒドロキシイソ酪酸
2-Hydroxyisobutyric acid
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基本情報
- CAS
594-61-6- 標準SMILES
CC(C)(O)C(=O)O- InChIKey
BWLBGMIXKSTLSX-UHFFFAOYSA-N- 分子式
- C4H8O3
- 平均分子量
- 104.1 g/mol
- 単同位体質量
- 104.04734412
概要
2-hydroxyisobutyric acid is a 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. It has a role as a human xenobiotic metabolite. It is functionally related to an isobutyric acid. It is a conjugate acid of a 2-hydroxyisobutyrate.
名称と識別子
- 優先名称
- 2-Hydroxyisobutyric acid
- IUPAC
- 2-hydroxy-2-methylpropanoic acid
- 現地名
- 2-ヒドロキシイソ酪酸
- 英語名
- 2-Hydroxyisobutyric acid
- 分子式
- C4H8O3
- 分子量
- 104.1
名称と別名
2-HYDROXYISOBUTYRIC ACID594-61-62-Methyllactic acid2-Hydroxy-2-methylpropanoic acidAcetonic acidalpha-Hydroxyisobutyric acidHydroxydimethylacetic acidPropanoic acid, 2-hydroxy-2-methyl-Lactic acid, 2-methyl-alpha-Hydroxyisobutanoic acid2-hydroxy-2-methyl-propanoic acidDTXSID4032954
名称をさらに表示
2-ヒドロキシイソ酪酸2-ヒドロキシ-2-メチルプロパン酸α-ヒドロキシイソ酪酸アセトン酸ジメチルグリコール酸2-ヒドロキシ-2-メチルプロピオン酸2-メチル乳酸2-メチル-2-ヒドロキシプロピオン酸α-ヒコロキシイソ酪酸2‐ヒドロキシイソ酪酸2-ヒドロキシイソ酪酸, 99% (DRY WT.), WATER <2%2-ヒドロキシ-2-メチルプロパンメチル乳酸2-hydroxyisobutyrateα-Hydroxyisobutyric acid|á-Hydroxyisobutyric acid2-hydroxy-2-methylpropanoate2-HYDROXY-2-METHYLPROPIONIC ACID(CH3)2COHCOOHMETHYL LACTIC ACID
alpha-Hydroxy-alpha-methylpropanoic acidDMW250U2HFNSC-4505NSC-402158DTXCID2012954CHEBI:50129RefChem:87569209-848-8
データベース識別子
- CAS
594-61-6- PubChem CID
- 11671
- DTXSID
DTXSID4032954- ChEMBL
CHEMBL1345148- ChEBI
CHEBI:50129- UNII
- DMW250U2HF
- EC Number
- 209-848-8
- Nikkaji
- J2.707C
物性
構造計算による物性補完中
- XLogP
- -0.4
- 極性表面積
- 57.5 Ų
- 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
- 1
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 84.9
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] -> Hydroxy fatty acids [FA0105]
SpringerMaterials PropertiesBoiling point
LogP
-0.36
-0.36
Boiling Point
212.00 °C. @ 760.00 mm Hg
212 °C @760 [mm Hg]
Melting Point
82.5 °C
82.5 °C
Physical Description
White crystalline solid; [Sigma-Aldrich MSDS]
Solid
物理化学的性質
- 融点
- 76 · 76-80 °C(lit.)
- 沸点
- 84 °C1.5 · 84 °C1.5 mm Hg(lit.)
- 比重(密度)
- 11412 · 11412
- 屈折率
- 1.4761 · 1.4761 (estimate)
- 闪点
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 42% (55 of 131) of reports.
Danger
H315 (53.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 131 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: Propanoic acid, 2-hydroxy-2-methyl-
Status: Active Update: 12-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25201
2-Hydroxyisobutyric acid: 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; [Sigma-Aldrich MSDS] See Butyric acid.
Hazard Classes and CategoriesSkin Irrit. 2 (53.4%)
安全と保護具
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
安全データ
- wgk
- 3
化学と産業
薬理情報
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
用途と製造
General Manufacturing InformationPropanoic acid, 2-hydroxy-2-methyl-: ACTIVE
応用分野
用途有機合成原料。
使用2-Hydroxyisobutyric acid is used as background electrolyte for separation and detection of the metal ions by on-line cyclic voltammetry.
一般的な説明α-Hydroxyisobutyric acid (2-hydroxyisobutyric acid) is the building block for polymer synthesis. It forms complexes with Eu(III) and has been studied by time resolved fluorescence spectroscopy.
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下流製品
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