CAS 20818-81-9 2-Hydroxy-2-methylpropanal (HCID 88703)

基本情報

CAS: 20818-81-9
標準SMILES: CC(C)(O)C=O
InChIKey: HNVAGBIANFAIIL-UHFFFAOYSA-N
分子式: C4H8O2
平均分子量: 88.11 g/mol
単同位体質量: 88.05242949

概要

2-hydroxy-2-methylpropanal is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a tertiary alcohol and a hydroxyaldehyde. It is functionally related to an isobutyraldehyde. It derives from a hydride of an isobutane.

名称と識別子

優先名称: 2-Hydroxy-2-methylpropanal
IUPAC: 2-hydroxy-2-methylpropanal
現地名: 2-ヒドロキシ-2-メチルプロパナール
英語名: 2-hydroxy-2-methylpropionaldehyde
分子式: C4H8O2
分子量: 88.11

名称と別名

2-hydroxy-2-methylpropanal20818-81-92-Hydroxy-2-methylpropionaldehyde2-hydroxyisobutyraldehydeCHEBI:131846DTXSID70174929RefChem:87359DTXCID3097420244-059-2Propanal, 2-hydroxy-2-methyl-2-Methyl-2-hydroxypropanalHydroxyisobutyraldehyde

名称をさらに表示

2-ヒドロキシ-2-メチルプロパナール

a-OxyisobutyraldehydEINECS 244-059-2LJH3K4JA7CSCHEMBL188748SCHEMBL188749SCHEMBL17707871SCHEMBL23388285HNVAGBIANFAIIL-UHFFFAOYSA-N

データベース識別子

CAS: 20818-81-9
PubChem CID: 88703
DTXSID: DTXSID70174929
ChEBI: CHEBI:131846
UNII: LJH3K4JA7C
EC Number: 244-059-2
Nikkaji: J133.702E

物性

構造計算による物性

XLogP: -0.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 56.6

物理化学的性質

融点: 73 · 73-74 °C
沸点: 62 · 62-64 °C(Press: 50 Torr)
比重(密度): 1.1014 g/cm3 · 1.1014 g/cm3(Temp: 00 °C)
酸解離定数(Pka): 13.48 · 13.48±0.29(Predicted)
LogP: -0.25 · -0.250 (est)

化学と産業

応用分野

使用2-Hydroxy-2-methylpropanal can be synthesized from Pyruvic Aldehyde Dimethyl Acetal (P998920), a synthetic reagent used in the preparation of MCL1 inhibitors.

上流・下流製品情報

補足説明

定義ChEBI: A hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2.

化合物ノート

読み込み中…