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2,6-Dimethylnaphthalin
naphthalene,2,6-dimethyl- · DIMETHYLNAPHTHALENE · 2,6-Dimethylnaphthalene,99% · JACS-581-42-0 · 2.6-DiMethylna · 2,6-DIMETHYLNAPHTALENE · 2,6-Dimethylnaphthalin · 2,6-Dimcthylnaphthaline
Identifikatoren & physikalische Daten
| CAS No. | 581-42-0 |
|---|---|
| Summenformel | C12H12 |
| Durchschnittliche Molmasse | 156,22 g/mol |
| Monoisotopische Masse | 156,09390038 g/mol |
| SMILES | Cc1ccc2cc(C)ccc2c1 |
| InChIKey | YGYNBBAUIYTWBF-UHFFFAOYSA-N |
| PubChem CID | 11387 |
| ChEMBL | CHEMBL194983 |
| ChEBI | CHEBI:34251 |
| EC No. | 209-464-0 |
| DTXSID | DTXSID0029187 |
| Lokaler Name | 2,6-Dimethylnaphthalin |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 132 |
| Stoffklassen | Other Classes -> NaphthalenesSemi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminant |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Physical Description | White powder[Alfa Aesar MSDS] |
| Collision Cross Section | 128.6 Ų [M+H]+ |
| Schmelzpunkt | 106-110 °C (lit.) |
| Siedepunkt | 262 °C (lit.) |
| Dichte | 1.01 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.6088(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | almost transparency in Toluene2mg/L(25 ºC) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 1903544 |
| Henry-Konstante | 7.8×10-3 mol/(m3Pa) at 25℃, Mackay et al. (2006) |
| InChI | InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 |
| InChIKey | YGYNBBAUIYTWBF-UHFFFAOYSA-N |
| SMILES | C1=C2C(C=C(C)C=C2)=CC=C1C |
| LogP (Verteilungskoeffizient) | 4.310 |
| CAS Datenbank | 581-42-0(CAS DataBase Reference) |
| EPA chemische Informationen | 2,6-Dimethylnaphthalene (581-42-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.WarningH400 (92%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Naphthalene, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Alfa Aesar MSDS] See Naphthalenes. |
| Hazard Classes and Categories | Aquatic Acute 1 (92%) |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 2,6-DimethylnaphthaleneSemi-Volatile Organic Compound (SVOC) and(or) Waste-water effluent contaminantSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 2902.90.9000 |
| R-Sätze (R) | 50/53 |
| Gefahrensymbole | N |
| Sicherheitshinweise (S) | 22-24/25-61-60 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1 |
Anwendungen & Verwendung
Verwenden
2,6-Dimethylnaphthalene hs been used as a substrate in intramolecular isotope effect experiments to compare substrate dynamics in CYP2E1 and CYP2A6.