4-t-부틸카테콜
4-t-부틸카테콜 · 4-삼차부틸카테콜 · 4-삼차뷰틸카테콜 · p-tert-뷰틸피로카테콜 · 4-tert-부틸피로카테콜 · 1,2-다이하이드록시-4-tert-뷰틸벤젠 · 4-(1,1-다이메틸에틸)-1,2-벤젠다이올 · 4-tert-뷰틸-1,2-다이하이드록시벤젠
식별자 및 물리적 특성
| CAS No. | 98-29-3 |
|---|---|
| 분자식 | C10H14O2 |
| 평균 분자량 | 166.22 g/mol |
| 단동위원소 질량 | 166.09937969 g/mol |
| SMILES | CC(C)(C)c1ccc(O)c(O)c1 |
| InChIKey | XESZUVZBAMCAEJ-UHFFFAOYSA-N |
| PubChem CID | 7381 |
| ChEMBL | CHEMBL220845 |
| EC No. | 202-653-9 |
| DTXSID | DTXSID5024687 |
| 현지명 | 4-t-부틸카테콜 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 40.5 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 148 |
| 물질 분류 | Other Classes -> Phenols |
| 밀도 | 1.0496 @25 °C |
| 인화점 | 130 °C>230 °F |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 285 °C @760 [mm Hg]285 °C(lit.) |
| 녹는점 | 52 °C52-55 °C(lit.) |
| 후각 역치 | Odor Threshold = 1.0 mg/l (detection) |
| 증기압 | 0.0028 [mmHg]0.0028 [mm Hg] @25 °C<1 hPa (25 °C) |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidDry PowderOther SolidCBIWhite solid[CHEMINFO] White or tan, odorless crystalline solid[MSDSonline] |
| Collision Cross Section | 139.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID5024687] |
| 굴절률 | n20/D 1.508 |
| 저장 조건 | Store below +30°C. |
| 용해도 | 메탄올: 가용성 1g/10mL, 투명, 무색~약한 노란색 |
| pKa(산도 계수) | 9.92±0.10(Predicted) |
| 물리적 상태 | powder to lump |
| 색상 | White to Light yellow to Light red |
| 냄새 | 10.00?%?in?디프로필렌 글리콜에서. 페놀성 |
| 용해도 | 0.2g/100mL(25℃) |
| BRN | 2043335 |
| InChI | 1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3 |
| InChIKey | XESZUVZBAMCAEJ-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(O)c(O)c1 |
| LogP(분배 계수) | 1.98 at 25℃ |
| NIST | 1,2-Benzenediol, 4-(1,1-dimethylethyl)-(98-29-3) |
| EPA | p-tert-Butylcatechol (98-29-3) |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1% (27 of 2665) of reports.DangerH302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2665 reports by companies from 36 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1,2-Benzenediol, 4-(1,1-dimethylethyl)-1,2-Benzenediol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzenediol, 4-(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: 10-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/138004-t-Butylpyrocatechol: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - tert-butyl catechol: Human health tier II assessment |
| 유해성 요약 | Has corrosive effects to skin and eyes[CHEMINFO] Danger of skin sensitization[MAK] No mortality occurred in animals exposed to saturated concentrations (3-4 ppm)Cases of skin depigmentation have been reported in workers[AIHA] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitisCan be absorbed through skinMay cause skin sensitization[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (87.7%)Acute toxicity (ingestion) - category 4Acute toxicity (Dermal) - Category 3 |
| Protective Action Criteria (PAC) | 0.18 [mg/m3]2.0 [mg/m3]160 [mg/m3] |
용도
개요
Para-tertiary butyl catechol is specially prepared by reacting the impure catechol fraction with tertiary butyl alcohol. Used for its various properties (inhibition of polymerization and as an antioxidizing agent) in the manufacture of rubber, plastics and paints, in the preparation of petrolatum products, and as an antioxidant in oils, it may induce vitiligo.
일반 설명
4-tert-Butylcatechol,in the presence of O2 catalyzed by tyrosinase, yields 4-tert-butyl-o-benzoquinone. Electrochemical oxidation of 4-tert-Butylcatechol in the presence of 4-hydroxycoumarin as nucleophile has been studied using cyclic voltammetry and controlled-potential coulometry. It undergoes electrochemical trimerization via anodic oxidation and mechanism of trimerization has been studied using cyclic voltammetry and controlled-potential coulometry.