Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
6-터트-부틸-메타-크레졸
6-터트-부틸-메타-크레졸 · 2-TERT-BUTYL-5-METHYLPHENOL · 2-(1,1-dimethylethyl)-5-methyl-Phenol · TBMC · 6-T-BUTYL-M-CRESOL · TIMTEC-BB SBB007878 · 6-tert-butyl-m-creso · 6-TERT-BUTYL-M-CRESOL
식별자 및 물리적 특성
| CAS No. | 88-60-8 |
|---|---|
| 분자식 | C11H16O |
| 평균 분자량 | 164.24 g/mol |
| 단동위원소 질량 | 164.12011513 g/mol |
| SMILES | Cc1ccc(C(C)(C)C)c(O)c1 |
| InChIKey | XOUQAVYLRNOXDO-UHFFFAOYSA-N |
| PubChem CID | 6937 |
| ChEMBL | CHEMBL1880057 |
| EC No. | 201-842-3 |
| DTXSID | DTXSID2026529 |
| 현지명 | 6-터트-부틸-메타-크레졸 |
화학 및 물리적 성질
| XLogP | 3.6 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 146 |
| 밀도 | 0.922 AT 80 °C/4 °C0.964 g/mL at 25 °C(lit.) |
| 용해도 | INSOL IN WATERSOL IN ALCOHOL, ETHER, ACETONE, ORGANIC SOLVENTS |
| 인화점 | 114 °C222 °F |
| 끓는 점 | 224 °C AT 760 MM HG117-118 °C12 mm Hg(lit.) |
| 녹는점 | 46 °C20 °C |
| 증기압 | 0.02 [mmHg]3Pa at 23℃ |
| 굴절률 | INDEX OF REFRACTION: 1.5250 AT 20 °CSADTLER REFERENCE NUMBER: 257 (IR, PRISM), 89 (IR, GRATING), 103 (UV), 525 (NMR)n20/D 1.519(lit.) |
| Physical Description | Colorless to pale yellow liquidColor may darken on exposure to light, air, or heat[CHEMINFO] |
| Kovats Retention Index | 1340.41365.41366.41368.5226022282229 |
| Collision Cross Section | 138.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID2026529] |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 물에 불용성 |
| pKa(산도 계수) | 11.45±0.10(Predicted) |
| 물리적 상태 | liquid |
| 색상 | Colorless to Red to Green |
| 비중 | 0.9590.964 |
| 냄새 | 디프로필렌 글리콜 중 0.10%. 러시아 가죽 |
| 향취 유형 | 동물 |
| InChI | 1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3 |
| InChIKey | XOUQAVYLRNOXDO-UHFFFAOYSA-N |
| SMILES | Cc1ccc(c(O)c1)C(C)(C)C |
| LogP(분배 계수) | 3.97 |
| NIST | Phenol, 2-(1,1-dimethylethyl)-5-methyl-(88-60-8) |
| EPA | 6-tert-Butyl-m-cresol (88-60-8) |
화학적 성질
clear colorless viscous liquid
안전 및 규제
| GHS 분류 | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (76.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (23.8%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (42.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (23.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (23.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H411 (21.3%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 164 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 규제 정보 | Chemical: Phenol, 2-(1,1-dimethylethyl)-5-methyl-Phenol, 2-(1,1-dimethylethyl)-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 2-(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)Status: Active Update: 26-11-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/13836Phenol, 2-(1,1-dimethylethyl)-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | A corrosive substance that can cause injury to the skin and eyes (based on animal studies)[CHEMINFO] An irritantHarmful if swallowed[Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Skin Corr. 1B (76.2%)Skin Irrit. 2 (23.8%)Eye Dam. 1 (42.1%)Eye Irrit. 2 (23.8%)STOT SE 3 (23.8%)Aquatic Chronic 2 (21.3%)Hazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2Acute toxicity (Oral) - Category 4Acute toxicity (Dermal) - Category 4Skin corrosion/irritation - Category 1Serious eye damage/eye irritation - Category 1Reproductive toxicity - Category 2Specific target organ toxicity - Single exposure - Category 2 (kidney, central nervous system)Specific target organ toxicity - Repeated exposure - Category 2 (liver) |
| 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.Dermatotoxin - Skin burns. |
| Non-Human Toxicity Excerpts | 2-TERT-BUTYL-5-METHYLPHENOL LACKED HEXOBARBITONE OXIDASE & AMINOPYRINE DEMETHYLASE INDUCING ACTIVITY IN LIVERS OF RATS WHEN GIVEN AT 1.5 MILLIMOLES/KG ORALLY FOR 6 DAYS. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | SK1578180 |
| 운송 번호(UN) | UN 3145 8/PG 3 |
| 관세 코드 | 29071990 |
| 위험 문구(R) | 22-36/37/38-34 |
| 위험 표시 | Xn,C |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 기존화학 물질 | KE-11397 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
| 유해 물질 데이터 | 88-60-8(Hazardous Substances Data) |
용도
일반 설명
A clear colorless liquid. Flash point 116°F. Melting point 74°F. Less dense than water and insoluble in water. Used as a disinfectant, to make rubber, as a lubricating oil additive, and for many other uses.