2-ヒドロキシ-3,3-ジメチル酪酸

Butanoic acid, 2-hydroxy-3,3-dimethyl-

HCID 107211

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4026-20-4
標準SMILES: CC(C)(C)C(O)C(=O)O
InChIKey: FWVNWTNCNWRCOU-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: Butanoic acid, 2-hydroxy-3,3-dimethyl-
IUPAC: 2-hydroxy-3,3-dimethylbutanoic acid
現地名: 2-ヒドロキシ-3,3-ジメチル酪酸
英語名: 2-hydroxy-3,3-dimethylbutyric acid
分子式: C6H12O3
分子量: 132.16

名称と別名

2-Hydroxy-3,3-dimethylbutanoic acid2-Hydroxy-3,3-dimethylbutyric acidButanoic acid, 2-hydroxy-3,3-dimethyl-3,3-Dimethyl-2-hydroxybutyric acidUNII-TS4J3KZN8PTS4J3KZN8PEINECS 223-698-0Butyric acid, 2-hydroxy-3,3-dimethyl-J217.840KDTXSID10275543,3-Dimethyl-1-hydroxybutyric acid(RS)-2-HYDROXY-3,3-DIMETHYLBUTANOIC ACID

名称をさらに表示

2-ヒドロキシ-3,3-ジメチル酪酸Trimethyllactic acidtert-Butylglycolic acid

RefChem:122090DTXCID807554(+-)-2-HYDROXY-3,3-DIMETHYLBUTYRIC ACID(+-)-2-HYDROXY-3,3-DIMETHYLBUTANOIC ACIDFWVNWTNCNWRCOU-UHFFFAOYSA-N4026-20-4MFCD000299932-hydroxy-3,3-dimethyl-butanoic acid

データベース識別子

CAS: 4026-20-4
PubChem CID: 107211
DTXSID: DTXSID1027554
UNII: TS4J3KZN8P
EC Number: 223-698-0
Nikkaji: J217.840K

物性

構造計算による物性

XLogP: 0.9
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: 9
形式電荷: 0
複雑度: 112

物理化学的性質

融点: 191 · 191-191.5℃
沸点: 118 ℃ · 118℃ (9 Torr)
比重(密度): 1.1 · 1.100±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 3.91 · 3.91±0.27(Predicted)
EPAの化学物質情報: 3 · 3,3-Dimethyl-2-hydroxybutyric acid (4026-20-4)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.