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Cyclohexylessigsure
CYCLOHEXANEACETIC ACID · 2-Cyclohexylacetic Acid · FEMA 3531 · FEMA 2347 · NCI 204816 · AKOS BBS-00003723 · 2-cyclohexylacetate · TIMTEC-BB SBB008550
Identifikatoren & physikalische Daten
| CAS No. | 5292-21-7 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | O=C(O)CC1CCCCC1 |
| InChIKey | LJOODBDWMQKMFB-UHFFFAOYSA-N |
| PubChem CID | 21363 |
| ChEBI | CHEBI:37277 |
| EC No. | 226-132-0 |
| DTXSID | DTXSID7063762 |
| Lokaler Name | Cyclohexylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 114 |
| LogP (Verteilungskoeffizient) | 2.8502.31 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.001-1.0091.007 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 2.88 mg/mL at 25 °CSlightly soluble in waterMiscible at room temperature (in ethanol) |
| Siedepunkt | 242.00 to 243.00 °C. @ 760.00 mm Hg242 °C242-244 °C(lit.) |
| Schmelzpunkt | 33 °C29-31 °C(lit.) |
| Brechungsindex | 1.459-1.467n20/D 1.463(lit.) |
| Physical Description | SolidColourless crystalline mass or white crystalssharp acetic odour |
| FEMA | 2347 | CYCLOHEXANEACETIC ACID |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | pK1:4.51 (25°C) |
| Aggregatzustand | Low Melting Solid |
| Farbe | White to pale yellow |
| Geruch | sharp acetic fatty cheese musty powdery honey caramel |
| Geruchsart | acidic |
| Biologische Quelle | synthetic |
| JECFA Number | 965 |
| BRN | 2041326 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C8H14O2/c9-8(10)6-7-4-2-1-3-5-7/h7H,1-6H2,(H,9,10) |
| InChIKey | LJOODBDWMQKMFB-UHFFFAOYSA-N |
| SMILES | OC(=O)CC1CCCCC1 |
| LogP (Verteilungskoeffizient) | 2.85 |
| CAS Datenbank | 5292-21-7(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexaneacetic acid(5292-21-7) |
| EPA chemische Informationen | Cyclohexaneacetic acid (5292-21-7) |
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexaneacetic acidCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Cyclohexaneacetic acid: 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 | 29162090 |
| RTECS-Nr. | GU8370000 |
| R-Sätze (R) | 37/38-41-36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Cyclohexylacetic acid is occasionally used in flavor compositions, mainly for imitation Butter and fruit.