HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2,4,6-Trimethylbenzoesure
TMBA · MESITOIC ACID · b-Isodurylic acid · RARECHEM AL BO 0328 · beta-isodurylicacid · beta-Isodurylic acid · 2,4,6-Trimethylbenzo · TriMethylbenzoic aci
Identifikatoren & physikalische Daten
| CAS No. | 480-63-7 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | Cc1cc(C)c(C(=O)O)c(C)c1 |
| InChIKey | FFFIRKXTFQCCKJ-UHFFFAOYSA-N |
| PubChem CID | 10194 |
| ChEMBL | CHEMBL3185447 |
| ChEBI | CHEBI:64830 |
| EC No. | 207-553-9 |
| DTXSID | DTXSID6048200 |
| Lokaler Name | 2,4,6-Trimethylbenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 165 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 3.69 |
| Collision Cross Section | 140.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID6048200] |
| Schmelzpunkt | 152-155 °C (lit.) |
| Siedepunkt | 288.61°C (estimate) |
| Dichte | 1.0670 (estimate) |
| Brechungsindex | 1.5198 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chlorform (Slightly), Methanol (Slightly)722.5mg/L(temperature not stated) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | pK1:3.448 (25°C) |
| Farbe | White to Off-White |
| BRN | 1866187 |
| InChI | 1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12) |
| InChIKey | FFFIRKXTFQCCKJ-UHFFFAOYSA-N |
| SMILES | Cc1cc(C)c(c(C)c1)C(O)=O |
| CAS Datenbank | 480-63-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2,4,6-trimethyl-(480-63-7) |
| EPA chemische Informationen | 2,4,6-Trimethylbenzoic acid (480-63-7) |
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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Benzoic acid, 2,4,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | DI0887010 |
| R-Sätze (R) | 20/21/22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Mesitoic acid can be used for its antioxidant.