4-tert-Butylcyclohexanol

HCID 7391CAS 21862-63-5
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

Standard-SMILES
CC(C)(C)C1CCC(O)CC1
InChIKey
CCOQPGVQAWPUPE-UHFFFAOYSA-N
Summenformel
C10H20O
Durchschnittliche Molmasse
156,26 g/mol
Monoisotopische Masse
156,15141526

Überblick

a TRPV1 channel antagonist for treating sensitive skin; structure in first source

Namen und Bezeichner

Bevorzugter Name
4-tert-Butylcyclohexanol
IUPAC
4-tert-butylcyclohexan-1-ol
Lokaler Name
4-tert-Butylcyclohexanol
Englischer Name
4-tert-Butylcyclohexanol
Summenformel
C10H20O
Molmasse
156.27

Namen und Synonyme

4-tert-Butylcyclohexanol98-52-2Cyclohexanol, 4-(1,1-dimethylethyl)-PadarylCYCLOHEXANOL, 4-tert-BUTYL-DTXSID5026623DTXCID606623K0H1405S9CNSC-404197PATCHONERefChem:100517202-676-4
Weitere Namen anzeigen
4-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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
20,2 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

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 · 2 Einträge

Dry Powder; CBI; Liquid

White powder; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt
62 · 62-70 °C(lit.)
Siedepunkt
110 · 110-115 °C15 mm Hg(lit.)
Dichte
2.591 · 2.591
Dampfdruck
6 · 6-201.38Pa at 25-65℃
Brechungsindex
1.447 · 1.447
Flammpunkt
221 °F · 221 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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

Gefahrenhinweise

Regulatory Information · 5 Einträge

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 · 2 Einträge

Eye Irrit. 2 (86.5%)

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk
1
tsca
TSCA listed
ridadr
3256
hs_code
29061900
RTECS-Nr.
GV8750000
risk_code
23/25-33-50/53

Chemie und Industrie

Verwendung und Herstellung

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
Anwendungen · 2 Einträge

OccurrenceHas apparently not been reported to occur in nature.

Verwenden4-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.

Darstellung

synthetischeFrom 4-terf-butylphenol by hydrogenation(Arctander, 1969).

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

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]

Zugehörige Reaktionen

49
Reaktionsaufzeichnung erstellen

Verknüpfte Notizen

Wird geladen…