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2-Methoxy-4-(2-propenyl)phenol-acetat
EUGENYL ACETATE · ACETYL EUGENOL · FEMA 2469 · Aceteugenol · 4-ALLYL-2-METHOXYPHENYL ACETATE · 1-Acetoxy-2-methoxy-4-allylbenzene 1,3,4-Eugenol acetate · eugenyl · ACETOEUGENOL
Identifikatoren & physikalische Daten
| CAS No. | 93-28-7 |
|---|---|
| Summenformel | C12H14O3 |
| Durchschnittliche Molmasse | 206,24 g/mol |
| Monoisotopische Masse | 206,0942943 g/mol |
| SMILES | C=CCc1ccc(OC(C)=O)c(OC)c1 |
| InChIKey | SCCDQYPEOIRVGX-UHFFFAOYSA-N |
| PubChem CID | 7136 |
| ChEMBL | CHEMBL108299 |
| ChEBI | CHEBI:34522 |
| EC No. | 202-235-6 |
| DTXSID | DTXSID5052624 |
| Lokaler Name | 2-Methoxy-4-(2-propenyl)phenol-acetat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 225 |
| Kosmetika | Cosmetics ingredient -> Conditioning/EmollientFlavorFragrance |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Eugenyl acetate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.077-1.082 (supercooled liquid)1.079 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in waterSoluble in ether, fixed oilsSoluble (in ethanol)Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)407mg/L at 20℃ |
| Siedepunkt | 282 °C281-286 °C(lit.) |
| Schmelzpunkt | 30 - 31 °C26°C |
| Brechungsindex | 1.514-1.522 (supercooled liquid)n20/D 1.518(lit.) |
| Physical Description | SolidFused solid, melts at warm room temperature to a pale yellow liquidMild clove aroma |
| Dampfdruck | 0.041Pa at 20℃ |
| FEMA | 2469 | EUGENYL ACETATE |
| Flammpunkt | 230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | Colourless to Light Yellow Oil to Semi-Solid |
| Farbe | White or Colorless to Light yellow |
| Geruch | at 100.00 %. fresh sweet woody clove floral carnation malt spice |
| Geruchsart | spicy |
| Biologische Quelle | synthetic |
| JECFA Number | 1531 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Hauptanwendungen | cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCE |
| InChI | 1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 |
| InChIKey | SCCDQYPEOIRVGX-UHFFFAOYSA-N |
| SMILES | COc1cc(CC=C)ccc1OC(C)=O |
| LogP (Verteilungskoeffizient) | 2.8 at 25℃ |
| CAS Datenbank | 93-28-7(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 2-methoxy-4-(2-propenyl)-, acetate(93-28-7) |
| EPA chemische Informationen | Phenol, 2-methoxy-4-(2-propenyl)-, acetate (93-28-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1671 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 2-methoxy-4-(2-propenyl)-, acetateHazard Traits - Fragrance AllergenCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)REACH registered substance: 4-allyl-2-methoxyphenyl acetate (EC: 202-235-6)Phenol, 2-methoxy-4-(2-propenyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29147000 |
| RTECS-Nr. | SJ4550000 |
| R-Sätze (R) | 22-38 |
| Toxizität | The acute oral LD50 value in rats was reported as 1.67 g/kg (Jenner, Hagan, Taylor, Cook & Fitzhugh, 1964) and as 2.6 g/kg (2.3-2.9 g/kg) (Moreno, 1972b). The acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1972a). |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralSkin Sens. 1B |
Anwendungen & Verwendung
Occurrence
Reported found in the essential oils of Laurus nobilis, clove buds and leaves, cassia leaf and cinnamon leaf, root and bark
Verwenden
Eugenol Acetate is a constituent of Clove oil, an essential oil from the clove plant, Syzygium aromaticum. Clove oil is a natural analgaesic and antiseptic used primarily in dentistry for its main ingredient Eugenol. Clove oil can also be purchased in pharmacies over the counter, as a home remedy for dental pain relief, mainly toothache; it is also often found in the aromatherapy section of health food stores.
Herstellung & Synthese
synthetische
By direct acetylation of eugenol using acetic anhydride.