4-tert-Butylcyclohexanol
Grundinformationen
- CAS
21862-63-5- 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
- Formalladung
- 0
- Komplexität
- 115
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
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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
Gefahrenhinweise
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%)
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
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Cyclohexanol, 4-(1,1-dimethylethyl)-: ACTIVE
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-: ACTIVE
Anwendungen
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
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