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HCID 88944Erstellt: 26. Oktober 2026
3,5-Dimethyl-p-anissure
3,5-DIMETHYL-P-ANISIC ACID · TB023 · 3,5-DIMETHYL ANISIC ACID · 3,5-DIMETHYL-4-ANISIC ICD · 3,5-DIMETHYL-4-ANISIC ACID · 3,5-Dimethyl-4-Methoxybenzoic · 3,5-DIMETHYL-P-ANISIC ACID 98% · 4-methoxy-3,5-dimethylbenzoate
https://huagongshe.com/de/chemical/88944
Identifikatoren & physikalische Daten
| CAS No. | 21553-46-8 |
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| Summenformel | C10H12O3 |
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| Durchschnittliche Molmasse | 180,2 g/mol |
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| Monoisotopische Masse | 180,07864424 g/mol |
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| SMILES | COc1c(C)cc(C(=O)O)cc1C |
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| InChIKey | WXVQURJGDUNJCS-UHFFFAOYSA-N |
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| PubChem CID | 88944 |
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| ChEBI | CHEBI:228339 |
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| EC No. | 244-441-9 |
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| DTXSID | DTXSID70175890 |
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| Lokaler Name | 3,5-Dimethyl-p-anissure |
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Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
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| Polarare Oberfläche (TPSA) | 46,5 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 179 |
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| Schmelzpunkt | 191-195 °C (lit.) |
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| Siedepunkt | 253.02°C (rough estimate) |
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| Dichte | 1.1185 (rough estimate) |
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| Brechungsindex | 1.5392 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | soluble in Methanol |
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| pKa (Säurekonstante) | 4.61±0.10(Predicted) |
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| Aggregatzustand | Crystalline Solid |
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| Farbe | White to brown |
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| InChI | 1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12) |
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| InChIKey | WXVQURJGDUNJCS-UHFFFAOYSA-N |
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| SMILES | COc1c(C)cc(cc1C)C(O)=O |
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| CAS Datenbank | 21553-46-8(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 3 (95.1%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | UN 2811 6.1/PG 3 |
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| Zollcode | 29189900 |
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| R-Sätze (R) | 22-36 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 26-36 |
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| Gefahrenklasse | 6.1Acute Tox. 3 OralEye Irrit. 2 |
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| Lagerklasse | 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects |
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