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4-tert-Butylcyclohexanol
PATCHONE · 4-T-BUTYLCYCLOHEXANOL · Cyclohexanol, 4-(1,1-dimethylethyl)- · PARA TERTIARY BUTYL CYCLOHEXANOL · Padaryl · usafdo-20 · USAF do-20 · PTB-Cyclohexanol
Identifikatoren & physikalische Daten
| CAS No. | 21862-63-5 |
|---|---|
| Summenformel | C10H20O |
| Durchschnittliche Molmasse | 156,26 g/mol |
| Monoisotopische Masse | 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 |
| Lokaler Name | 4-tert-Butylcyclohexanol |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 115 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Duftstoffe | Fragrance Ingredient (4-tert-Butylcyclohexanol) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 3.09 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Dampfdruck | 0.005 [mmHg]6-201.38Pa at 25-65℃ |
| Physical Description | Dry PowderCBILiquidWhite powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 62-70 °C(lit.) |
| Siedepunkt | 110-115 °C15 mm Hg(lit.) |
| Dichte | 2.591 |
| Brechungsindex | 1.447 |
| Flammpunkt | 221 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol<1 g/L (20 ºC) |
| Aggregatzustand | Powder or Granules |
| pKa (Säurekonstante) | 15.32±0.40(Predicted) |
| Farbe | White |
| Geruch | at 100.00 %. woody musty patchouli camphor mint leather |
| Geruchsart | woody |
| BRN | 1902277 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGFRAGRANCE |
| 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 (Verteilungskoeffizient) | 3.23 at 20℃ |
| CAS Datenbank | 98-52-2(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexanol, 4-(1,1-dimethylethyl)-(98-52-2) |
| EPA chemische Informationen | Cyclohexanol, 4-(1,1-dimethylethyl)- (98-52-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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. |
|---|---|
| Regulatorische Informationen | 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 |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | 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%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3256 |
| Zollcode | 29061900 |
| RTECS-Nr. | GV8750000 |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Verwenden
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.
Herstellung & Synthese
synthetische
From 4-terf-butylphenol by hydrogenation(Arctander, 1969).