2-(4-イソブチルフェニル)プロパナール

Ibuprofenal

HCID 595156

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 51407-46-6
標準SMILES: CC(C)Cc1ccc(C(C)C=O)cc1
InChIKey: DMZVZANOMJGHKO-UHFFFAOYSA-N
分子式: C13H18O
平均分子量: 190.28 g/mol
単同位体質量: 190.1357652

名称と識別子

優先名称: Ibuprofenal
IUPAC: 2-[4-(2-methylpropyl)phenyl]propanal
現地名: 2-(4-イソブチルフェニル)プロパナール
英語名: 2-(4-isobutylphenyl)propionaldehyde
分子式: C13H18O
分子量: 190.28

名称と別名

51407-46-62-(4-Isobutylphenyl)propanal2-(4-Isobutylphenyl)propionaldehydeIbuprofenalALC8A4Q82TBenzeneacetaldehyde, .alpha.-methyl-4-(2-methylpropyl)-.ALPHA.-METHYL-4-(2-METHYLPROPYL)BENZENEACETALDEHYDEalpha-Methyl-4-(2-methylpropyl)benzeneacetaldehydeRefChem:201214Benzeneacetaldehyde, alpha-methyl-4-(2-methylpropyl)-257-180-02-[4-(2-methylpropyl)phenyl]propanal

名称をさらに表示

α-メチル-4-イソブチルベンゼンアセトアルデヒド2-(4-イソブチルフェニル)プロパナールα-メチル-4-(2-メチルプロピル)ベンゼンアセトアルデヒド2-(4-イソブチルフェニル)プロピオンアルデヒドp-(2-メチルプロピル)ヒドロアトロパアルデヒド2-[4-(2-メチルプロピル)フェニル]プロパナールイブプロフェナールIbuprofen AldehydeIbuprofen Impurity 75p-(2-Methylpropyl)hydratropaldehydeα-Methyl-4-isobutylbenzeneacetaldehydeA-METHYL-4-(2-METHYLPROPYL)BENZENEACETALDEHYDEα-Methyl-4-(2-methylpropyl)benzeneacetaldehyde

Ibuprofen Impurity 20EINECS 257-180-0(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al(2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al; (2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al; 2-(4-isobutylphenyl)propanal; Benzeneacetaldehyde, a-methyl-4-(2-methylpropyl)-UNII-ALC8A4Q82TSCHEMBL1178317SCHEMBL11783182-(4-Isobutylphenyl)propanal #

データベース識別子

CAS: 51407-46-6
PubChem CID: 595156
DTXSID: DTXSID00965721
UNII: ALC8A4Q82T
EC Number: 257-180-0
Nikkaji: J247.520K

物性

構造計算による物性

XLogP: 3.5
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 166

物理化学的性質

沸点: 64 · 64-65 °C(Press: 0.2 Torr)
比重(密度): 0.937 · 0.937±0.06 g/cm3(Predicted)
貯蔵温度: Hygroscopic, Refrigerator, under inert atmosphere
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: 無色
安定性: 吸湿性

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用2-(4-Isobutylphenyl)propanal is an impurity of the drug Ibuprofen (I140000), a selective cyclooxygenase inhibitor that also inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.

調製方法 · 1 件

Numerous methods are known for the synthesis of 2-(4-isobutylphenyl)propionaldehyde. It can be prepared by reaction of p-isobutylacetophenone with methyl chloroacetate using sodium methoxide as catalyst, followed by reaction of the glycidic ester with BF3 to give 2- hydroxy-3-(4-isobutylphenyl)-3-butenoic acid methyl ester, which is subsequently treated with mineral acid Avariant of the process is the hydrolysis of the intermediately formed glycidic ester with alkali to give the corresponding salt of glycidic acid, which is then decarboxylated. In addition, 2-(4-isobutylphenyl)propanal is formed by isomerization of 2-(4-isobutylphenyl)- 2-methyloxirane on Al2O3-SiO2 or anhydrous ZnCl2, by reaction of 1-(4-isobutylphenyl)- 1-chloroethane with dimethylformamide in the presence of Li or Na in tetrahydrofuran, and in good yields by Rh- or Co-catalyzed hydroformylation of p-isobutylstyrene.