基本情報
- CAS
3639-21-2- 標準SMILES
CCC(O)(CC)C(=O)O- InChIKey
LXVSANCQXSSLPA-UHFFFAOYSA-N- 分子式
- C6H12O3
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.07864424
名称と識別子
- 優先名称
- 2-Ethyl-2-hydroxybutanoic acid
- IUPAC
- 2-ethyl-2-hydroxybutanoic acid
- 現地名
- 2-エチル-2-ヒドロキシ酪酸
- 英語名
- 2-Ethyl-2-hydroxybutyric acid
- 分子式
- C6H12O3
- 分子量
- 132.16
名称と別名
2-Ethyl-2-hydroxybutanoic acid2-Ethyl-2-hydroxybutyric acid3639-21-2DTXSID90189914RefChem:4717622-Et-2-HBADTXCID50112405222-867-62-Ethyl-2-hydroxy-butyric acid2-ethyl-2-hydroxy-butanoic acidCHEBI:165404Butanoic acid, 2-ethyl-2-hydroxy-
名称をさらに表示
ジエトキサル酸2-エチル-2-ヒドロキシブタン酸2-ヒドロキシ-2-エチルブタン酸2-エチル-2-ヒドロキシ酪酸Diethoxalic acid2,2-DIETHYLGLYCOLIC ACID2-ethyl-2-hydroxybutanoicaci2-Hydroxy-2-ethylbutanoic acid2-ETHYL-2-HYDROXYBUTYRICACID,99%2-ETHYL-2-HYDROXYBUTYRIC ACID 99%2-Ethyl-2-hydroxybutyric acid 99%
EINECS 222-867-6MFCD000041832-Ethyl-2-Hydroxybutyrate2-ethyl-2-hydroxybutanoate2-Ethyl-2-hydroxybutanoicacidSCHEMBL283370orb30270762-Ethyl-2-hydroxybutanoic acid #
データベース識別子
- CAS
3639-21-2- PubChem CID
- 77199
- DTXSID
DTXSID90189914- ChEBI
CHEBI:165404- EC Number
- 222-867-6
- Nikkaji
- J1.825B
物性
構造計算による物性
- XLogP
- 0.8
- 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
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 105
実験および物理化学的性質
Solubility26 mg/mL at 18 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 79 · 79-82 °C (lit.)
- 沸点
- 277.83 °C · 277.83°C (rough estimate)
- 比重(密度)
- 1.016 · 1.0160 (rough estimate)
- 屈折率
- 1.4691 · 1.4691 (estimate)
- 酸解離定数(Pka)
- 4.05 · 4.05±0.15(Predicted)
- 外見
- Solid
- 色
- White to off-white
- InChI
- 1S/C6H12O3/c1-3-6(9,4-2)5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
- InChIKey
- LXVSANCQXSSLPA-UHFFFAOYSA-N
- SMILES
- CCC(O)(CC)C(O)=O
化学的性質
化学的特性white crystalline powder or needles
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 76 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-37/39-26
- 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；Membrane
応用分野
使用2-Ethyl-2-hydroxybutyric acid was used as internal standard during quantification of medium-chain-length bacterial poly(3-hydroxyalkanoate) by gas chromatography. It was used as ligand to study the effect of anionic and cationic surfactants on kinetics of electron transfer reaction from organic sulfides to [CrV(ehba)2]- (ehba=2-ethyl-2-hydroxy butyric acid).
一般的な説明2-Ethyl-2-hydroxybutyric acid forms 99mTc complexes.
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関連反応
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化合物ノート
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