CAS 21641-92-9 (2S)-2-hydroxy-3,3-dimethylbutanoic acid (HCID 11097105)

基本情報

CAS: 21641-92-9
標準SMILES: CC(C)(C)[C@H](O)C(=O)O
InChIKey: FWVNWTNCNWRCOU-SCSAIBSYSA-N
分子式: C6H12O3
平均分子量: 132.16 g/mol

名称と識別子

優先名称: (2S)-2-hydroxy-3,3-dimethylbutanoic acid
IUPAC: (2S)-2-hydroxy-3,3-dimethylbutanoic acid
現地名: (2S)-2-ヒドロキシ-3,3-ジメチル酪酸
英語名: (S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid
分子式: C6H12O3
分子量: 132.16

名称と別名

21641-92-9(2S)-2-hydroxy-3,3-dimethylbutanoic acidRefChem:398444624-886-9(S)-2-hydroxy-3,3-dimethylbutanoic acid(S)-(-)-2-Hydroxy-3,3-dimethylbutyric acidMFCD00192212(S)-(-)-2-Hydroxy-tert-butylacetic acid(S)-2-hydroxy-3,3-dimethyl-butyric acid(2S)-2-hydroxy-3,3-dimethyl-butanoic acid851866-86-9Butanoic acid, 2-hydroxy-3,3-dimethyl-, (2S)-

名称をさらに表示

(2S)-2-ヒドロキシ-3,3-ジメチル酪酸(S)-2-ヒドロキシ-3,3-ジメチル酪酸[S,(+)]-2-ヒドロキシ-3,3-ジメチル酪酸(S)-2-ヒドロキシ-3,3-ジメチルブタン酸(S)-(-)-2-ヒドロキシ-3,3-ジメチル酪酸(2S)-2-Hydroxy-3,3-dimethylbutyric acid(S)-(-)-2-Hydroxy-3,3-dimethylbutyric acid 97%(S)-(?)-2-Hydroxy-3,3-dimethylbutyric acid

G8ISCHEMBL640168FWVNWTNCNWRCOU-SCSAIBSYSA-NWAA64192AKOS016846181CS-W005786DS-5093(S)-2-hydroxy-3,3-dimethylbutanoicacid

データベース識別子

CAS: 21641-92-9
PubChem CID: 11097105
EC Number: 624-886-9
Nikkaji: J955.960D

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: 48 · 48-50 °C (lit.)
比旋光度: -62 · -62 º (C=1 IN H2O)
沸点: 242.4 · 242.4±13.0 °C(Predicted)
比重(密度): 1.1 · 1.100±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
酸解離定数(Pka): 3.91 · 3.91±0.27(Predicted)
InChI: 1S/C6H12O3/c1-6(2,3)4(7)5(8)9/h4,7H,1-3H3,(H,8,9)/t4-/m1/s1
InChIKey: FWVNWTNCNWRCOU-SCSAIBSYSA-N
SMILES: CC(C)(C)[C@H](O)C(O)=O

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 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.