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Hept-3-yn-1-ol
3-HEPTYN-1-OL · 3-HEPTYNE-1-OL · hept-3-yn-1-ol · 3-Heptyn-1-ol>3-Heptyn-1-ol,98% · TIMTEC-BB SBB008799 · 3-heptyn-1-ol-Minimum Order 10kg · 3-Heptyn-1-ol (6CI, 8CI, 9CI, ACI) · 3-HEPTYN-1-OL, 98%3-HEPTYN-1-OL, 98%3-HEPTYN-1-OL, 98%
Identifikatoren & physikalische Daten
| CAS No. | 14916-79-1 |
|---|---|
| Summenformel | C7H12O |
| Durchschnittliche Molmasse | 112,17 g/mol |
| Monoisotopische Masse | 112,088815 g/mol |
| SMILES | CCCC#CCCO |
| InChIKey | PSWHODJVUOXHKA-UHFFFAOYSA-N |
| PubChem CID | 84693 |
| EC No. | 238-985-6 |
| DTXSID | DTXSID90164185 |
| Lokaler Name | Hept-3-yn-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 93 |
| Schmelzpunkt | -20.62°C (estimate) |
| Siedepunkt | 80-82 °C15 mm Hg |
| Dichte | 0.920 g/mL at 25 °C |
| Brechungsindex | n20/D 1.456 |
| Flammpunkt | 74 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | 14.33±0.10(Predicted) |
| Wichte | 0.884 |
| BRN | 1737178 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents, halogens. |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3 |
| InChIKey | PSWHODJVUOXHKA-UHFFFAOYSA-N |
| SMILES | C(O)CC#CCCC |
| CAS Datenbank | 14916-79-1(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH227 (100%): Combustible liquid [Warning Flammable liquids]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 4 (100%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 1987 |
| Zollcode | 29052900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37-37/39-26 |
Anwendungen & Verwendung
Verwenden
3-Heyptyn-1-ol was used in preparation and covalent modification of selective COX-2 inactivators.