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Methylcyclohexancarboxylat
FEMA 3568 · Methyl cyclohexylcarboxylate · ohexanecarboxyL · RARECHEM AL BF 0002 · TIMTEC-BB SBB008423 · vanilla carboxylate · methylcyclohexanoate · Methyl cyclohexaneca
Identifikatoren & physikalische Daten
| CAS No. | 4630-82-4 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | COC(=O)C1CCCCC1 |
| InChIKey | ZQWPRMPSCMSAJU-UHFFFAOYSA-N |
| PubChem CID | 20748 |
| ChEBI | CHEBI:88845 |
| EC No. | 225-050-2 |
| DTXSID | DTXSID9074303 |
| Lokaler Name | Methylcyclohexancarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 114 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Dielectric constant |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.990-0.9990.995 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watermiscible in fatMiscible at room temperature (in ethanol)DichloromethaneALMOST INSOLUBLE |
| Siedepunkt | 183.00 °C. @ 760.00 mm Hg183 °C183 °C(lit.) |
| Brechungsindex | 1.439-1.447n20/D 1.443(lit.) |
| Physical Description | Clear colorless liquid[Sigma-Aldrich MSDS]Clear, colourless liquidcheese-like odour |
| FEMA | 3568 | METHYL CYCLOHEXANECARBOXYLATE |
| Flammpunkt | 140 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 0.98 |
| Farbe | Clear colorless to light yellow |
| Geruch | at 10.00 % in dipropylene glycol. fruity berry estery pineapple milk |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 962 |
| Henry-Konstante | 1.1×10-1 mol/(m3Pa) at 25℃, Bagno et al. (1991) |
| Dielektrizitätskonstante | 4.8700000000000001 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
| InChIKey | ZQWPRMPSCMSAJU-UHFFFAOYSA-N |
| SMILES | COC(=O)C1CCCCC1 |
| LogP (Verteilungskoeffizient) | 2.24 |
| CAS Datenbank | 4630-82-4(CAS DataBase Reference) |
| NIST chemische Informationen | c-C6H11COOCH3(4630-82-4) |
| EPA chemische Informationen | Methyl cyclohexanecarboxylate (4630-82-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 8.3% (11 of 133) of reports.WarningH226 (91.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 133 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexanecarboxylic acid, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Cyclohexanecarboxylic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See Cyclohexanecarboxylic acid. |
| Hazard Classes and Categories | Flam. Liq. 3 (91.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29162090 |
| RTECS-Nr. | GU8599000 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
Methyl cyclohexanecarboxylate has a cheese-like odor.
Occurrence
Reported found in Bourbon vanilla.
Verwenden
Methyl cyclohexanecarboxylate may be used in chemical synthesis studies.
Herstellung & Synthese
synthetische
Prepared in 65% overall yield from a two-step procedure starting with readily available chlorocyclohexane.