4-터트-뷰틸사이클로헥사놀
4-터트-뷰틸사이클로헥사놀 · 4-tert-부틸사이클로헥산올 · PATCHONE · 4-T-BUTYLCYCLOHEXANOL · Cyclohexanol, 4-(1,1-dimethylethyl)- · PARA TERTIARY BUTYL CYCLOHEXANOL · Padaryl · usafdo-20
식별자 및 물리적 특성
| CAS No. | 21862-63-5 |
|---|---|
| 분자식 | C10H20O |
| 평균 분자량 | 156.26 g/mol |
| 단동위원소 질량 | 156.15141526 g/mol |
| SMILES | CC(C)(C)C1CCC(O)CC1 |
| InChIKey | CCOQPGVQAWPUPE-UHFFFAOYSA-N |
| PubChem CID | 7391 |
| ChEMBL | CHEMBL1886723 |
| EC No. | 202-676-4 |
| DTXSID | DTXSID5026623 |
| 현지명 | 4-터트-뷰틸사이클로헥사놀 |
화학 및 물리적 성질
| XLogP | 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 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| 향료 | Fragrance Ingredient (4-tert-Butylcyclohexanol) -> IFRA transparency List |
| LogP(분배 계수) | 3.09 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 증기압 | 0.005 [mmHg]6-201.38Pa at 25-65℃ |
| Physical Description | Dry PowderCBILiquidWhite powder[Sigma-Aldrich MSDS] |
| 녹는점 | 62-70 °C(lit.) |
| 끓는 점 | 110-115 °C15 mm Hg(lit.) |
| 밀도 | 2.591 |
| 굴절률 | 1.447 |
| 인화점 | 221 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | 분말 또는 과립 |
| pKa(산도 계수) | 15.32±0.40(Predicted) |
| 색상 | 하얀색 |
| 냄새 | 100.00%에서. 우디 머스티 파출리 장뇌 민트 가죽 |
| 향취 유형 | 우디 |
| 용해도 | <1g/L(20℃) |
| BRN | 1902277 |
| 화장품 원료 기능 | 향수향기 |
| InChI | 1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3 |
| InChIKey | CCOQPGVQAWPUPE-UHFFFAOYSA-N |
| SMILES | CC(C)(C)C1CCC(O)CC1 |
| LogP(분배 계수) | 3.23 at 20℃ |
| NIST | Cyclohexanol, 4-(1,1-dimethylethyl)-(98-52-2) |
| EPA | Cyclohexanol, 4-(1,1-dimethylethyl)- (98-52-2) |
화학적 성질
It is white needle-shaped or powdery crystals with a woody, patchouli-like aroma.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 13.5% (240 of 1779) of reports.WarningH319 (86.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1779 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Cyclohexanol, 4-(1,1-dimethylethyl)-Regulation (EC) No 1107/2009 (amended)Cyclohexanol, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 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: 07-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/22363Cyclohexanol, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 유해성 요약 | No sensitization observed in study of 25 volunteers at a concentration of 4% in petrolatumNot a skin or eye irritant in rabbitsNot sensitizing in guinea pig maximization study[IUCLID] May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Eye Irrit. 2 (86.5%)Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | GV8750000 |
| 운송 번호(UN) | 3256 |
| 독성 | The acute oral LD50 in rats was reported as 4-2 g/kg (3-62-4-87 g/kg)(Denine, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Denine, 1973). |
| 관세 코드 |
용도
출처
Has apparently not been reported to occur in nature.
용도
4-tert-Butylcyclohexanol (mixture of cis and trans) can be used as a reactant to synthesize tris(4,4′-di-tert-butyl-2,2′-bipyridine)(trans-4-tert-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium oxide cluster complex by reacting with [V8O20(C18H24N2)4]. It can also be used as a reactant in competitive Oppenauer oxidation experiments in the presence of zeolite BEA as a stereoselective catalyst. Only cis-isomer is selectively converted to the corresponding ketone, whereas trans-isomer remains unchanged.
제조 및 합성 방법
제조 방법
From 4-terf-butylphenol by hydrogenation(Arctander, 1969).