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1-Ethinylcyclohexanol
1-ETHYNYLCYCLOHEXANOL · 1-Ethynylcyclohexan-1-ol · Cyclohexanol, 1-ethynyl- · Ethynylcyclohexanol · 1-ETHINYL-1-CYCLOHEXANOL · HCC-OH · -1-cycL · nsc8194
Identifikatoren & physikalische Daten
| CAS No. | 28652-54-2 |
|---|---|
| Summenformel | C8H12O |
| Durchschnittliche Molmasse | 124,18 g/mol |
| Monoisotopische Masse | 124,088815 g/mol |
| SMILES | C#CC1(O)CCCCC1 |
| InChIKey | QYLFHLNFIHBCPR-UHFFFAOYSA-N |
| PubChem CID | 6525 |
| ChEMBL | CHEMBL394631 |
| EC No. | 201-100-9 |
| DTXSID | DTXSID0021757 |
| Lokaler Name | 1-Ethinylcyclohexanol |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 134 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| SpringerMaterials Properties | Optical coefficient |
| LogP (Verteilungskoeffizient) | 1.73 |
| Dampfdruck | 0.13 [mmHg]<1 mm Hg ( 20 °C) |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFRFCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | Other SolidWhite crystalline solid with a slight odormp = 30-33 deg C[Alfa Aesar MSDS] |
| Schmelzpunkt | 30-33 °C(lit.) |
| Siedepunkt | 180 °C(lit.) |
| Dichte | 0.967 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.481-1.484 |
| Flammpunkt | 163 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 10 g/L (20°C)10 g/L (20 ºC) |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 13.34±0.20(Predicted) |
| Farbe | Clear colorless to light yellow |
| pH | 7 (1g/l, H2O, 20℃) |
| Explosionsgrenze | 1.3-8.7%(V) |
| BRN | 471404 |
| InChI | 1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2 |
| InChIKey | QYLFHLNFIHBCPR-UHFFFAOYSA-N |
| SMILES | OC1(CCCCC1)C#C |
| LogP (Verteilungskoeffizient) | 1.49 at 25℃ |
| CAS Datenbank | 78-27-3(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexanol, 1-ethynyl-(78-27-3) |
| EPA chemische Informationen | Cyclohexanol, 1-ethynyl- (78-27-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 268 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexanol, 1-ethynyl-Cyclohexanol, 1-ethynyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 1-ethynyl- 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: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/106991-ethynylcyclohexanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Gefahrenübersicht | A mild skin irritantOral LD50 (rat) = 600 uL/kgDermal LD50 (rabbit) = 1 mL/kg[RTECS] A strong eye irritantHarmful by ingestionToxic by skin absorption[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (99.6%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29061900 |
| RTECS-Nr. | GV9100000 |
| R-Sätze (R) | 21/22-36-36/37/38-20/21/22-36/38 |
| Toxizität | LD50 orally in Rabbit: 583 mg/kg LD50 dermal Rabbit 973 mg/kg |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 36/37-36/37/39-26-36-22 |
| Gefahrenklasse | 6.1Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Selbstentzündungstemperatur | 365 °C |
Anwendungen & Verwendung
Verwenden
1-Ethynyl-1-cyclohexanol (ECHO) can undergo acetylation in the presence of a catalytic amount of ruthenium chloride at room temperature. It can be used to synthesize novel organotellurium(IV) compounds with potent inhibitory activity towards Cathepsin B. The polymerization of ECHO by transition metal catalysts leads to the formation of poly(ECHO). It can also react with transition metal hydride complexes to form vinyl derivatives by inserting into the M-H bonds.