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Allyl cyclohexanevalerate
ALLYLCYCLOHEXYLVALERATE · Cyclohexyl pent-4-enoate · Allyl 5-cyclohexylpentanoate · prop-2-enyl5-cyclohexylpentanoate · Cyclohexanepentanoic acid, 2-propenyl ester · Cyclohexanepentanoic acid, 2-propen-1-yl ester · Cyclohexanepentanoic acid, 2-propenyl ester USP/EP/BP · Allyl cyclohexane valerate United States Pharmacopeia (USP) Reference Standard
Identifikatoren & physikalische Daten
| CAS No. | 7493-68-7 |
|---|---|
| Summenformel | C14H24O2 |
| Durchschnittliche Molmasse | 224,34 g/mol |
| Monoisotopische Masse | 224,17763 g/mol |
| SMILES | C=CCOC(=O)CCCCC1CCCCC1 |
| InChIKey | NDXGAVFJHHVIQN-UHFFFAOYSA-N |
| PubChem CID | 61407 |
| ChEBI | CHEBI:168985 |
| EC No. | 616-172-0 |
| DTXSID | DTXSID50225908 |
Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 205 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.942-0.9470.928±0.06 g/cm3(Predicted) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in water, soluble in ethanol, essential oils and flavour materials, and poorly soluble in propylene glycol(in ethanol) |
| Siedepunkt | 119.00 °C. @ 1.00 mm Hg119 °C (1mm Hg)300.6±11.0 °C(Predicted) |
| Brechungsindex | 1.4605 (22 °C) |
| Physical Description | Colourless liquid with a pineapple/mixed fruity odour |
| FEMA | 2027 | ALLYL CYCLOHEXANEVALERATE |
| Lagerbedingungen | 2-8°C |
| Geruch | at 100.00 %. fruity pineapple peach apricot apple |
| Geruchsart | fruity |
| JECFA Number | 15 |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C14H24O2/c1-2-12-16-14(15)11-7-6-10-13-8-4-3-5-9-13/h2,13H,1,3-12H2 |
| InChIKey | NDXGAVFJHHVIQN-UHFFFAOYSA-N |
| SMILES | O(CC=C)C(=O)CCCCC1CCCCC1 |
| LogP (Verteilungskoeffizient) | 5.18 |
Sicherheit & Vorschriften
| Regulatorische Informationen | Chemical: Cyclohexanepentanoic acid, 2-propenyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Cyclohexanepentanoic acid, 2-propenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2915600000 |
| Lagerklasse | 10 - Combustible liquids |
Herstellung & Synthese
synthetische
By direct esterification in the presence of benzene.