4-tert-Butylcyclohexanol (HCID 7391)

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 Å²
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 · 2건

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
산도 계수 (pKa): 15.32 · 15.32±0.40(Predicted)
색상: 하얀색
냄새: 100 %에서 · 100.00%에서. 우디 머스티 파출리 장뇌 민트 가죽
냄새 유형: 우디
수용성: 1 g/L · <1g/L(20℃)
BRN: 1902277 · 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: 3.23 at · 3.23 at 20℃
NIST: 4 · Cyclohexanol, 4-(1,1-dimethylethyl)-(98-52-2)
EPA: 4 · 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

GHS Classification · 6건

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 · 5건

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 · 2건

Eye Irrit. 2 (86.5%)

Skin Irrit. 2 (100%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: GV8750000
ridadr: 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).
HS 번호: 29061900
risk_code: 23/25-33-50/53
safety_code: 24/25-61-60-45-28-20/21
기존화학 물질: KE-04251
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

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

응용 분야 · 2건

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).

상·하류 제품 정보

상류 원료

Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)-2H-Pyran, 2-[[4-(1,1-dimethylethyl)cyclohexyl]oxy]tetrahydro-Cyclohexane,1-(1,1-dimethylethyl)-4-methoxy-N-부틸마그네슘브로마이드 TERT-BUTYLMAGNESIUM CHLORIDE 4-(1,1-디메틸에틸)사이클로헥실포메이트 2-TERT-BUTYLCYCLOHEXANOL 4-t-부틸페놀 tert-부틸알코올 페놀

하류 제품

4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID 4-tert-부틸사이클로헥사논 1-에티닐-4-tert-부틸-시클로헥산-1-올

공급사50 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

연결된 노트

불러오는 중…

4-터트-뷰틸사이클로헥사놀

기본 정보

개요