3,5-디-tert-부틸-4-히드록시벤조산

3,5-Di-tert-butyl-4-hydroxybenzoic acid

HCID 15007CAS 1421-49-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
InChIKey: YEXOWHQZWLCHHD-UHFFFAOYSA-N
분자식: C15H22O3
평균 분자량: 250.33 g/mol
단동위원소 질량: 250.15689456

이름 및 식별자

우선 이름: 3,5-Di-tert-butyl-4-hydroxybenzoic acid
IUPAC: 3,5-ditert-butyl-4-hydroxybenzoic acid
현지명: 3,5-디-tert-부틸-4-히드록시벤조산
영어명: 3,5-Di-tert-butyl-4-hydroxybenzoic acid
분자식: C15H22O3
분자량: 250.33

이름 및 동의어

3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-4Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-BHT-COOH9F0I7YAG34DTXSID3061683F 2 (ANTIOXIDANT)RefChem:486583DTXCID2034623215-823-23,5-ditert-butyl-4-hydroxybenzoic acid

이름 더 보기

3,5-디-tert-부틸-4-히드록시벤조산3,5-bis(1,1-dimethylethyl)-4-hydroxy-BenzoicacidThymol Impurity28RARECHEM AL BO 0767Dibutylhydroxybenzoicacid-Carboxy-2,6-di-tert-butylphenol2,6-Di-tert-butyl-4-carboxyphenol4-Carboxy-2,6-di-tert-butylphenol3,5-di-butyl-4-hydroxybenzoicacid

MFCD000088273,5-Bis-tert-butyl-4-hydroxybenzoic acidOprea1_0447173,5-DI-T-BUTYL-4-HYDROXYBENZOIC ACIDBRN 2216948SCHEMBL2272023,5-di-tert-butyl-4-hydroxy benzoic acidHMS1648L07

데이터베이스 식별자

CAS: 1421-49-4
PubChem CID: 15007
DTXSID: DTXSID3061683
ChEMBL: CHEMBL119696
UNII: 9F0I7YAG34
EC Number: 215-823-2
Nikkaji: J4.445H

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 285

실험 및 물리화학적 성질

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 206 · 206-209 °C (lit.)
끓는 점: 353.47 °C · 353.47°C (rough estimate)
밀도: 1.0589 · 1.0589 (rough estimate)
굴절률: 1.56 · 1.5600 (estimate)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.77 · 4.77±0.10(Predicted)
색상: 흰색에서 연한 노란색
수용성: 물에 불용성.
BRN: 2216948 · 2216948
안정성: 흡습성
InChI: 1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey: YEXOWHQZWLCHHD-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(O)=O
NIST: 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-(1421-49-4)
EPA: 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy- (1421-49-4)

화학적 성질

Light yellow to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.