4-t-부틸페놀
4-t-부틸페놀 · P-삼차뷰틸페놀 · 4-tert-부틸페놀 · 4-(1,1-다이메틸에틸)페놀 · 4-T-뷰틸페놀 · 파라-터트-부틸페놀 · 페놀, 4-(1,1-다이메틸에틸)- · 페놀, P-tert-뷰틸-
식별자 및 물리적 특성
| CAS No. | 98-54-4 |
|---|---|
| 분자식 | C10H14O |
| 평균 분자량 | 150.22 g/mol |
| 단동위원소 질량 | 150.10446507 g/mol |
| SMILES | CC(C)(C)c1ccc(O)cc1 |
| InChIKey | QHPQWRBYOIRBIT-UHFFFAOYSA-N |
| PubChem CID | 7393 |
| ChEMBL | CHEMBL16217 |
| ChEBI | CHEBI:34444 |
| EC No. | 202-679-0 |
| DTXSID | DTXSID1020221 |
| 현지명 | 4-t-부틸페놀 |
화학 및 물리적 성질
| XLogP | 3.3 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 115 |
| 물질 분류 | Other Classes -> PhenolsAntioxidant |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| 향료 | Fragrance substance (p-tert-Butylphenol) -> IFRA amendment 40 |
| LogP(분배 계수) | log Kow = 3.312.4/3.43.16 |
| 냄새 | Distinctive odor프로필렌 글리콜 중 1.00%. 오크모스 가죽 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.908 at 176 °F (NTP, 1992) - Less dense than waterwill float1.037 at 25 °CDensity: 0.908 g/cu cm at 80 °C0.9 g/cm³1.037 @25 °C0.908 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| Viscosity | 2.4 mPa.s at 110 °C |
| Color/Form | Needles from waterNeedles from ligninWhite crystalsCrystals, needles, or practically white flakes |
| 용해도 | Insoluble (NTP, 1992)In water, 580 mg/L at 25 °CIn water, 610 mg/L at 25 deg (OECD Guideline 105)In water, 607.2 mg/L at 25 °C (pH 6-7) National Standard ASTM E 1148 - 02, which is similar to OECD Guideline No. 105)Soluble in ethanol, ether, chloroform, alkalis0.58 mg/mL at 25 °C에탄올: 용해성50mg/mL, 투명, 무색 |
| 인화점 | 235 °F (NTP, 1992)113 °C (235 °F) - closed cup115 °C o.c. |
| 녹는점 | 96-101 °C (lit.) |
| 끓는 점 | 236-238 °C (lit.) |
| 증기압 | 1 mm Hg ( 70 °C) |
| 굴절률 | 1.4787 |
| FEMA | 3918 | P-TERT-BUTYLPHENOL |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 플레이크 또는 향정 |
| pKa(산도 계수) | 10.23(at 25℃) |
| 색상 | 흰색~밝은 베이지 |
| 비중 | 0.908 |
| pH | 7 (10g/l, H2O, 20℃) |
| 폭발한계 | 0.8-5.3%(V) |
| 향취 유형 | 가죽 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 8.7g/L(20℃) |
| JECFA Number | 733 |
| Merck | 14,1585 |
| BRN | 1817334 |
| 헨리 상수 | 8.9×100 mol/(m3Pa) at 25℃, Parsons et al. (1972) |
| 안정성 | 안정적인. 구리, 강철, 염기, 산 염화물, 산 무수물, 산화제와 호환되지 않습니다. |
| InChI | 1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 |
| InChIKey | QHPQWRBYOIRBIT-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1ccc(O)cc1 |
| LogP(분배 계수) | 3 at 23℃ |
| NIST | Phenol, p-tert-butyl-(98-54-4) |
| EPA | p-tert-Butylphenol (98-54-4) |
화학적 성질
4-tert-Butylphenol is a white to pale yellow crystalline solid at room temperature and is sold in solid form as flakes or briquettes. 4-tert-butylphenol is employed in coating products, polymers, adhesives, sealants and for the synthesis of other substances. The major use is as a monomer in chemical synthesis, e.g. for the production of polycarbonate, phenolic resins, epoxy resins. PtBP is used as a chain terminator in the synthesis of polycarbonate polymers. The main uses of polycarbonate are in compact discs, DVD and CD Rom manufacture.
안전 및 규제
| GHS 분류 | DangerH315: Causes skin irritation [Warning Skin corrosion/irritation]P203, P264, P264+P265, P273, P280, P302+P352, P305+P354+P338, P317, P318, P321, P332+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.2% (7 of 3826) of reports.H314 (12.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
|---|---|
| 규제 정보 | Chemical: Phenol, 4-(1,1-dimethylethyl)-Hazard Traits - Endocrine ToxicityCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Phenol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phenol, 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: 07-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15260Substance: 4-tert-butylphenol |
| 기타 안전 정보 | IMAP assessments - Phenol, 4-(1,1-dimethylethyl)-: Human health tier II assessment |
| 운송 라벨(DOT) | Corrosive |
| 화재 위험 | Combustible. (NTP, 1992) |
| 화재 가능성 | Combustible when exposed to heat or flame. |
| 건강 유해성 | SYMPTOMS: Irritating to eyes, noses and throat. If inhaled, will cause difficult breathing. |
| 유해성 요약 | A severe skin, eye, and respiratory tract irritantMay cause skin sensitization and dermatitis after prolonged contactMay cause skin depigmentationAfter chronic exposure, may cause effects on the liver and nervous system[ICSC] Danger of cutaneous absorptionDanger of skin sensitization[MAK] A corrosive substance that can cause injury to the skin, eyes, and respiratory tractNo sensitizing effects knownInhalation may cause chemical pneumonitisCan be absorbed through skin |
용도
개요
Para-tertiary-butylphenol formaldehyde resin (PTBPF- R) is a polycondensate of para-tertiary-butylphenol and formaldehyde. Major occupational sources are neoprene glues and adhesives in industry, in the shoemaking and leather industry or in car production. It is also used as a box preservative in box and furniture manufacture, and in the production of casting moulds, car-brake linings, insulated electrical cables, adhesives, printing inks and paper laminates. Para-tertiary-butyl-phenol is the sensitizer.
출처
Reported found in origanum (Coridothymus cap. (L.) Richb.)
용도
4-tert-Butylphenol is a phenol derivative. Its contact with skin may lead to leukoderma. It is widely used in the polymer industry. Reaction of 4-tert-Butylphenol with mushroom tyrosinase has been reported to afford 4-t-butyl-o-benzoquinone and kinetics of this enzymatic reaction has been investigated.
일반 설명
Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water.
제조 및 합성 방법
제조 방법
Prepared by heating phenol with isobutanol in the presence of zinc chloride; also from phenol, tert- butyl chloride and excess alkali in alcohol