2-(4-이소부틸페닐)프로피온알데히드

Ibuprofenal

HCID 595156

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 51407-46-6
표준 SMILES: CC(C)Cc1ccc(C(C)C=O)cc1
InChIKey: DMZVZANOMJGHKO-UHFFFAOYSA-N
분자식: C13H18O
평균 분자량: 190.28 g/mol
단동위원소 질량: 190.1357652

이름 및 식별자

우선 이름: Ibuprofenal
IUPAC: 2-[4-(2-methylpropyl)phenyl]propanal
현지명: 2-(4-이소부틸페닐)프로피온알데히드
영어명: 2-(4-isobutylphenyl)propionaldehyde
분자식: C13H18O
분자량: 190.28

이름 및 동의어

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

이름 더 보기

2-(4-이소부틸페닐)프로피온알데히드Ibuprofen 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 #

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 166

물리화학적 성질

끓는 점: 64 · 64-65 °C(Press: 0.2 Torr)
밀도: 0.937 · 0.937±0.06 g/cm3(Predicted)
저장 조건: Hygroscopic, Refrigerator, under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색
안정성: 흡습성

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도2-(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.

제조 방법 · 1건

생산 방법Numerous 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.