HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Hept-1-in
hept-1-yne · Heptyne · 1-heptanone · I-Heptin · 1-HEPTYNE · HEPTYNE(1-) · 1-n-Heptyne · 1-Heptyne99%
Identifikatoren & physikalische Daten
| CAS No. | 628-71-7 |
|---|---|
| Summenformel | C7H12 |
| Durchschnittliche Molmasse | 96,17 g/mol |
| Monoisotopische Masse | 96,09390038 g/mol |
| SMILES | C#CCCCCC |
| InChIKey | YVXHZKKCZYLQOP-UHFFFAOYSA-N |
| PubChem CID | 12350 |
| EC No. | 211-051-5 |
| DTXSID | DTXSID5060857 |
| Lokaler Name | Hept-1-in |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 63,4 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 3.32 |
| Schmelzpunkt | -81 °C (lit.) |
| Siedepunkt | 99-100 °C (lit.) |
| Dichte | 0.733 g/mL at 25 °C (lit.) |
| Dampfdruck | 93.1 mm Hg ( 37.7 °C) |
| Brechungsindex | n20/D 1.408(lit.) |
| Flammpunkt | 28 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to light yellow-green |
| Löslichkeit | Soluble in organic solvents. Insoluble in water. |
| BRN | 1733518 |
| Henry-Konstante | 1.8×10-4 mol/(m3Pa) at 25℃, Brockbank (2013) |
| InChI | 1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3 |
| InChIKey | YVXHZKKCZYLQOP-UHFFFAOYSA-N |
| SMILES | CCCCCC#C |
| LogP (Verteilungskoeffizient) | 3.208 (est) |
| CAS Datenbank | 628-71-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Heptyne(628-71-7) |
| EPA chemische Informationen | 1-Heptyne (628-71-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1-HeptyneStatus: Active Update: 31-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/181911-Heptyne: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3295 3/PG 2 |
| Zollcode | 29012980 |
| R-Sätze (R) | 11-36/37/38-65 |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 16-26-36-62-9-33 |
| Gefahrenklasse | 3Flam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
1-Heptyne is used in the synthesis of (6Z,10E,12Z)-octadeca-6,10,12-trienoic acid and (8Z,12E,14Z)-eicosa-8,12,14-trienoic acid.