2,5-디-t-부틸하이드로퀴논
2,5-디-t-부틸하이드로퀴논 · 다이-t-부틸하이드로퀴논 · 2,5-디-tert-부틸히드로퀴논 · BHQ · dtbhq · DBHQ · Black Hole Quencher · Probes
식별자 및 물리적 특성
| CAS No. | 1322-72-1 |
|---|---|
| 분자식 | C14H22O2 |
| 평균 분자량 | 222.32 g/mol |
| 단동위원소 질량 | 222.16197994 g/mol |
| SMILES | CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O |
| InChIKey | JZODKRWQWUWGCD-UHFFFAOYSA-N |
| PubChem CID | 2374 |
| ChEMBL | CHEMBL480626 |
| ChEBI | CHEBI:41094 |
| EC No. | 201-841-8 |
| DTXSID | DTXSID8041248 |
| 현지명 | 2,5-디-t-부틸하이드로퀴논 |
화학 및 물리적 성질
| XLogP | 4.6 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 208 |
| 물질 분류 | Other Classes -> Phenols |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 화장품 | Cosmetic ingredients (Di-t-Butylhydroquinone) -> CIR (Cosmetic Ingredient Review)Antioxidant |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | CBIOff-white crystalline powder[Alfa Aesar MSDS] |
| Collision Cross Section | 155.1 Ų [M]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID8041248] |
| 녹는점 | 216-218 °C(lit.) |
| 끓는 점 | 321°C |
| 밀도 | 1,07 g/cm3 |
| 굴절률 | 1.4576 (estimate) |
| 인화점 | 216 °C |
| 저장 조건 | Store below +30°C. |
| 용해도 | almost transparency in Methanol |
| pKa(산도 계수) | 11.89±0.23(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 라이트베이지~핑크베이지 |
| 용해도 | 3.8mg/L at 20℃ |
| BRN | 2049542 |
| 안정성 | 안정적인. 산화제와 호환되지 않습니다. |
| 화장품 원료 기능 | 항산화제 |
| InChI | 1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3 |
| InChIKey | JZODKRWQWUWGCD-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C |
| LogP(분배 계수) | 274 at 30℃ |
| NIST | 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-(88-58-4) |
| EPA | 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- (88-58-4) |
화학적 성질
cream or pale brown solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 0.7% (2 of 279) of reports.DangerH301 (46.6%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 279 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)-1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 10-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/241242,5-Di-tert-butylhydroquinone: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | Causes lung and liver changes in 2-day intermittent oral studies of miceCauses changes in clotting factors in 3-week constant oral studies rats[RTECS] A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] See t-Butylhydroquinone. See 2,5-Di-t-pentylhydroquinone. |
| Hazard Classes and Categories | Acute Tox. 3 (46.6%) |
| Protective Action Criteria (PAC) | 3.0 [mg/m3]32 [mg/m3]190 [mg/m3] |
| 유해 작용 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 독성 요약 | The Expert Panel concludes that the available data are insufficient to support the safety of Di-t-Butylhydroquinone for use in cosmetic products.The available data are insufficient to support safety, but the ingredient is not used |
용도
개요
2,5-Di-tert-butylhydroquinone, also known as 2,5-TBHQ or DTBHQ, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. It is a phenol derivative containing 2 phenol groups and 2 alkyl groups, each consisting of three methyl groups.
용도
2,5-Di-tert-butylhydroquinone is the oxidation substrate used to measure the catalytic activity of the copper(II) enzyme-like catalysts.
일반 설명
Mobilizes Ca2+ specifically from the Ins(1,4,5)P3-sensitive Ca2+ stores by inhibiting microsomal and sarcoplasmic reticulum Ca2+-ATPase activity. Does not affect mitochondrial Ca2+ fluxes or plasma membrane Ca2+/Mg2+ ATPase activity. Useful for the study of endomembrane Ca2+ stores and plasma membrane Ca2+ permeability pathways.