Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
4,6-디-털트-부틸-3-메틸페놀
4,6-디-털트-부틸-3-메틸페놀 · 4,6-DI-TERT-부틸-M-크레졸 · 2,4-DI-TERT-BUTYL-5-METHYLPHENOL · dbmc · 4,6-DBMP · Dibutylcresol · Thymol Impurity 16 · di-tert-butyl-m-cresol
식별자 및 물리적 특성
| CAS No. | 497-39-2 |
|---|---|
| 분자식 | C15H24O |
| 평균 분자량 | 220.35 g/mol |
| 단동위원소 질량 | 220.18271539 g/mol |
| SMILES | Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C |
| InChIKey | WYSSJDOPILWQDC-UHFFFAOYSA-N |
| PubChem CID | 10346 |
| ChEMBL | CHEMBL3183034 |
| EC No. | 207-847-7 |
| DTXSID | DTXSID1041502 |
| 현지명 | 4,6-디-털트-부틸-3-메틸페놀 |
화학 및 물리적 성질
| XLogP | 5.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 231 |
| 물질 분류 | Other Classes -> Phenols |
| SpringerMaterials Properties | Boiling point |
| 밀도 | 0.912 @ 80 °C/4 °C0.927 |
| Color/Form | CRYSTALS |
| 용해도 | PRACTICALLY INSOL IN WATER, ETHYLENE GLYCOLSOL IN ALC, BENZENE, CARBON TETRACHLORIDE, ETHER, ACETONE클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 211 °C @ 100 MM HG284℃ |
| 녹는점 | 62.1 °C62°C |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Solid[Merck Index] |
| 굴절률 | 1.5021 (estimate) |
| 인화점 | 128℃ |
| 저장 조건 | Sealed in dry,2-8°C |
| pKa(산도 계수) | 11.68±0.23(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 연한 노란색에서 진한 주황색까지 |
| Merck | 14,2837 |
| InChI | InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3 |
| InChIKey | WYSSJDOPILWQDC-UHFFFAOYSA-N |
| SMILES | C1(O)=CC(C)=C(C(C)(C)C)C=C1C(C)(C)C |
| EPA | 4,6-Di-tert-butyl-m-cresol (497-39-2) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 12.2% (6 of 49) of reports.WarningH302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl- 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)Phenol, 2,4-bis(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 유해성 요약 | Causes gastrointestinal bleeding in lethal-dose feeding studies of mice[RTECS] See Phenol. |
| Hazard Classes and Categories | Acute Tox. 4 (87.8%) |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GO7800000 |
| 관세 코드 | 2907.19.1000 |
| 위험 문구(R) | 20/21/22-36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
| 유해 물질 데이터 | 497-39-2(Hazardous Substances Data) |
용도
용도
Condensation of 4,6-Di-tert-butyl-m-cresol can produce regulated food additive di-tert-butyl-m-cresyl phosphonite.