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2,5-Dimethylhexa-2,4-dien
2,5-Dimethylhexa-2,4-diene · Biisocrotyl · 2,4-Hexadiene, 2,5-dimethyl- · NSC 10812 · DIISOCROTYL · Biisobutenyl · DiMethyl-2,4-hexa · TIMTEC-BB SBB008758
Identifikatoren & physikalische Daten
| CAS No. | 764-13-6 |
|---|---|
| Summenformel | C8H14 |
| Durchschnittliche Molmasse | 110,2 g/mol |
| Monoisotopische Masse | 110,10955045 g/mol |
| SMILES | CC(C)=CC=C(C)C |
| InChIKey | DZPCYXCBXGQBRN-UHFFFAOYSA-N |
| PubChem CID | 12992 |
| ChEBI | CHEBI:88821 |
| EC No. | 212-115-5 |
| DTXSID | DTXSID3022116 |
| Lokaler Name | 2,5-Dimethylhexa-2,4-dien |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 92 |
| Stoffklassen | Other Classes -> Aliphatics, Unsaturated |
| SpringerMaterials Properties | Density |
| Dampfdruck | 17.6 [mmHg]26.9 mm Hg ( 37.7 °C) |
| Physical Description | Liquidmp = 12-14 deg C[Alfa Aesar MSDS] |
| Schmelzpunkt | 12 °C |
| Siedepunkt | 132134°C |
| Dichte | 0.773 g/mL at 25 °C(lit.) |
| Dampfdichte | 3.8 (vs air) |
| Brechungsindex | n20/D 1.476(lit.) |
| Flammpunkt | 85 °F |
| Lagerbedingungen | Flammables area |
| Löslichkeit | Chloroform, Ethyl Acetate |
| Aggregatzustand | Oil |
| Farbe | Clear Colourless |
| BRN | 1733342 |
| Henry-Konstante | 2.1×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023) |
| InChI | 1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3 |
| InChIKey | DZPCYXCBXGQBRN-UHFFFAOYSA-N |
| SMILES | C\C(C)=C/C=C(\C)C |
| LogP (Verteilungskoeffizient) | 3.500 |
| CAS Datenbank | 764-13-6(CAS DataBase Reference) |
| NIST chemische Informationen | 2,4-Hexadiene, 2,5-dimethyl-(764-13-6) |
| EPA chemische Informationen | 2,4-Hexadiene, 2,5-dimethyl- (764-13-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H226: Flammable liquid and vapor [Warning Flammable liquids] |
|---|---|
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See 1,4-Hexadiene. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Flammable liquids - Category 3 |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3295 3/PG 3 |
| Zollcode | 29012900 |
| R-Sätze (R) | 10-36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 16-26-36-36/37/39 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
| Selbstentzündungstemperatur | 559 °F |
Anwendungen & Verwendung
Verwenden
2,5-dimethyl-2,4-hexadiene is a volatile alkyl compound present in tobacco smoke. It is used as a potential biomarker in breath for prediction of lung cancer.