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3,4-Dimethylbenzylalkohol
3,4-DIMETHYLBENZYL ALCOHOL · RARECHEM AL BD 0253 · (3,4-Dimethylphenyl) · 4-(Hydroxymethyl)-o-xylene · 3,4-Dimethylbenzyl Alkohol · 3,4-DIMETHYLBENZYL ALCHOHOL · (3,4-dimethylphenyl)methano · 3,4-dimethyl-Benzenemethanol
Identifikatoren & physikalische Daten
| CAS No. | 6966-10-5 |
|---|---|
| Summenformel | C9H12O |
| Durchschnittliche Molmasse | 136,19 g/mol |
| Monoisotopische Masse | 136,088815 g/mol |
| SMILES | Cc1ccc(CO)cc1C |
| InChIKey | OKGZCXPDJKKZAP-UHFFFAOYSA-N |
| PubChem CID | 23407 |
| ChEBI | CHEBI:231517 |
| EC No. | 230-175-0 |
| DTXSID | DTXSID60219954 |
| Lokaler Name | 3,4-Dimethylbenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 101 |
| Schmelzpunkt | 62-65 °C (lit.) |
| Siedepunkt | 218-221 °C (lit.) |
| Dichte | 0.9612 (rough estimate) |
| Brechungsindex | 1.5270 (estimate) |
| Flammpunkt | 218-221°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 14+-.0.10(Predicted) |
| Farbe | White |
| Henry-Konstante | 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3 |
| InChIKey | OKGZCXPDJKKZAP-UHFFFAOYSA-N |
| SMILES | Cc1ccc(CO)cc1C |
| LogP (Verteilungskoeffizient) | 2.049 (est) |
| CAS Datenbank | 6966-10-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Dimethylbenzyl alcohol(6966-10-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29062990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Dimethylbenzyl alcohol was used in determination of toxicities of pseudocumene and its metabolites for E.coli JM101.