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5-Methylchinoxalin
Quinoxaline, 5-methyl- · FEMA 3203 · FEMA NUMBER 3203 · 5-methyl-quinoxalin · 5-METHYLQUINOXALINE · 5-METHYLQUINOXOLINE · 5-Methylquinoxaline>5-Methylquinoxaline,98% · 5-METHYLQUINOXALINE 99+%
Identifikatoren & physikalische Daten
| CAS No. | 13708-12-8 |
|---|---|
| Summenformel | C9H8N2 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,06874826 g/mol |
| SMILES | Cc1cccc2nccnc12 |
| InChIKey | CQLOYHZZZCWHSG-UHFFFAOYSA-N |
| PubChem CID | 61670 |
| ChEMBL | CHEMBL3182614 |
| ChEBI | CHEBI:132799 |
| EC No. | 237-246-5 |
| DTXSID | DTXSID4047090 |
| Lokaler Name | 5-Methylchinoxalin |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| SpringerMaterials Properties | Chemical shift |
| Duftstoffe | Fragrance Ingredient (5-Methylquinoxaline) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.04 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.102-1.1281.125 g/mL at 25 °C |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | freely soluble in water, organic solvents, oilsvery soluble (in ethanol) |
| Siedepunkt | 120 °C (15 mm Hg)120 °C/15 mmHg (lit.) |
| Schmelzpunkt | 20 - 21 °C20-21 °C (lit.) |
| Brechungsindex | 1.616-1.624n20/D 1.62(lit.) |
| Physical Description | Liquidcolourless to light yellow liquid with a burnt, roasted, nutty, coffee odour |
| Collision Cross Section | 126.5 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID4047090] |
| FEMA | 3203 | 5-METHYLQUINOXALINE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 1.40±0.30(Predicted) |
| Farbe | Light yellow to Yellow to Orange |
| Wichte | 1.112 |
| Geruch | at 0.10 % in dipropylene glycol. toasted roasted corn nutty coffee burnt |
| Geruchsart | nutty |
| Biologische Quelle | synthetic |
| JECFA Number | 798 |
| InChI | 1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3 |
| InChIKey | CQLOYHZZZCWHSG-UHFFFAOYSA-N |
| SMILES | Cc1cccc2nccnc12 |
| LogP (Verteilungskoeffizient) | 1.76 |
| CAS Datenbank | 13708-12-8(CAS DataBase Reference) |
| EPA chemische Informationen | Quinoxaline, 5-methyl- (13708-12-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 75.8% (141 of 186) of all reports.WarningH315 (24.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 186 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Quinoxaline, 5-methyl-Regulation (EC) No 1831/2003 (amended)Quinoxaline, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (24.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
5-Methylquinoxaline has a burnt, roasted, nutty, roasted com, coffee odor.
Occurrence
Reported found in coffee and roasted almonds
Verwenden
5-Methylquinoxaline was used in the synthesis of 1,12-diphenyl-5-methyl-1,12,12a,12b-tetrahydrobis[1,2,4]triazolo[4,3-a:3′,4′-c]quinoxaline bis-cycloadducts.