4-터트-뷰틸사이클로헥사놀
4-tert-Butylcyclohexanol
기본 정보
- CAS
21862-63-5- 표준 SMILES
CC(C)(C)C1CCC(O)CC1- InChIKey
CCOQPGVQAWPUPE-UHFFFAOYSA-N- 분자식
- C10H20O
- 평균 분자량
- 156.26 g/mol
- 단동위원소 질량
- 156.15141526
개요
a TRPV1 channel antagonist for treating sensitive skin; structure in first source
이름 및 식별자
- 우선 이름
- 4-tert-Butylcyclohexanol
- IUPAC
- 4-tert-butylcyclohexan-1-ol
- 현지명
- 4-터트-뷰틸사이클로헥사놀
- 영어명
- 4-tert-Butylcyclohexanol
- 분자식
- C10H20O
- 분자량
- 156.27
이름 및 동의어
4-tert-Butylcyclohexanol98-52-2Cyclohexanol, 4-(1,1-dimethylethyl)-PadarylCYCLOHEXANOL, 4-tert-BUTYL-DTXSID5026623DTXCID606623K0H1405S9CNSC-404197PATCHONERefChem:100517202-676-4
이름 더 보기
4-터트-뷰틸사이클로헥사놀4-tert-부틸사이클로헥산올4-T-BUTYLCYCLOHEXANOLPARA TERTIARY BUTYL CYCLOHEXANOLusafdo-20USAF do-20PTB-Cyclohexanolpatchouli hexanol4-tert-Butylcyclohex
937-05-3cis-4-tert-Butylcyclohexanol21862-63-5trans-4-tert-butylcyclohexanol4-(tert-Butyl)cyclohexanolcis-4-(tert-Butyl)cyclohexanol4-tert-butylcyclohexan-1-oltrans-4-(tert-Butyl)cyclohexanol
데이터베이스 식별자
- CAS
21862-63-5、937-05-3、98-52-2- PubChem CID
- 7391
- DTXSID
DTXSID5026623- ChEMBL
CHEMBL1886723- UNII
- F5FZ4Y0UMG、L5067JRJ73
- EC Number
- 202-676-4、213-321-8
- Nikkaji
- J151.003G、J151.004E、J23.542C
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 115
실험 및 물리화학적 성질
PolymersOther Classes -> Alcohols and Polyols, Other
FragrancesFragrance Ingredient (4-tert-Butylcyclohexanol) -> IFRA transparency List
LogP3.09
Endocrine DisruptorsPotential endocrine disrupting compound
Vapor Pressure0.005 [mmHg]
Physical Description
Dry Powder; CBI; Liquid
White powder; [Sigma-Aldrich MSDS]
물리화학적 성질
- 녹는점
- 62 · 62-70 °C(lit.)
- 끓는 점
- 110 · 110-115 °C15 mm Hg(lit.)
- 밀도
- 2.591 · 2.591
- 증기압
- 6 · 6-201.38Pa at 25-65℃
- 굴절률
- 1.447 · 1.447
- 인화점
- 221 °F · 221 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 메탄올에 용해됨
- 물리적 상태
- 분말 또는 과립
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 13.5% (240 of 1779) of reports.
Warning
H319 (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.
Warning
유해성 정보
Regulatory Information
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/22363
Cyclohexanol, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryNo sensitization observed in study of 25 volunteers at a concentration of 4% in petrolatum; Not a skin or eye irritant in rabbits; Not 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%)
안전 데이터
화학 및 산업
용도 및 제조
UsesUsed mainly in soap perfumes; Also used as a precursor for its acetate ester, which is more widely used as a fragrance; [EPA ChAMP: Submission] Used to make fine chemicals and as a laboratory reagent; [ExPub: ECHA REACH Registrations]
U.S. Production2023: 50,000 - <75,000 lb
Consumer UsesFragrance
Industry UsesIntermediate
Household ProductsInformation on 8 consumer products that contain 4-T-Butylcyclohexanol in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Cyclohexanol, 4-(1,1-dimethylethyl)-: ACTIVE
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-: ACTIVE
응용 분야
출처Has apparently not been reported to occur in nature.
용도4-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 방법
From 4-terf-butylphenol by hydrogenation(Arctander, 1969).
관련 반응
49건
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