HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Oct-1-yn-3-ol
1-OCTYNE-3-OL · Octyn-3 · 1-OCTYNOL-3 · 1-OCTYN-3-OL · 1-0ctyn-3-0l · oct-1-yne-3-ol · 1-pentyne-3-ol · 1-Ethynyl-3-ol
Identifikatoren & physikalische Daten
| CAS No. | 818-72-4 |
|---|---|
| Summenformel | C8H14O |
| Durchschnittliche Molmasse | 126,2 g/mol |
| Monoisotopische Masse | 126,10446507 g/mol |
| SMILES | C#CC(O)CCCCC |
| InChIKey | VUGRNZHKYVHZSN-UHFFFAOYSA-N |
| PubChem CID | 13166 |
| ChEMBL | CHEMBL3182633 |
| EC No. | 212-455-4 |
| DTXSID | DTXSID7022124 |
| Lokaler Name | Oct-1-yn-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 98,4 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | -60 °C |
| Siedepunkt | 83 °C/19 mmHg (lit.) |
| Dichte | 0.864 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.441(lit.) |
| Flammpunkt | 147 °F |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | 3.4g/l3.4 g/L (20 ºC) |
| pKa (Säurekonstante) | 13.41±0.20(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| BRN | 1098642 |
| InChI | 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3 |
| InChIKey | VUGRNZHKYVHZSN-UHFFFAOYSA-N |
| SMILES | CCCCCC(O)C#C |
| LogP (Verteilungskoeffizient) | 2.090 (est) |
| CAS Datenbank | 818-72-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Octyn-3-ol(818-72-4) |
| EPA chemische Informationen | 1-Octyn-3-ol (818-72-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1-Octyn-3-ol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritationToxic by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| F | 9-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2810 |
| Zollcode | 29052990 |
| RTECS-Nr. | RI2737000 |
| R-Sätze (R) | 22-36/37/38-20/21/22 |
| Toxizität | LD50 orl-mus: 460 mg/kg THERAP 11,692,56 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37-37/39-26-36 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralAquatic Acute 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1-Octyn-3-ol was used in the synthesis of synthetic tricolorin A which is an organic chemical.