Decyl acetate
DECYL ACETATE · Acetic acid, decyl ester · DECANYL ACETATE · decyl · FEMA 2367 · Decylacetat · ACETATE C-10 · 1-decylacetate
Identifikatoren & physikalische Daten
| CAS No. | 112-17-4 |
|---|---|
| Summenformel | C12H24O2 |
| Durchschnittliche Molmasse | 200,32 g/mol |
| Monoisotopische Masse | 200,17763 g/mol |
| SMILES | CCCCCCCCCCOC(C)=O |
| InChIKey | NUPSHWCALHZGOV-UHFFFAOYSA-N |
| PubChem CID | 8167 |
| ChEMBL | CHEMBL2228458 |
| ChEBI | CHEBI:179750 |
| EC No. | 203-942-2 |
| DTXSID | DTXSID8047189 |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 132 |
| Stoffklassen | Other Classes -> Esters, Other |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Decyl acetate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.861-0.8660.863 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water1 ml in 2 ml 80% alcohol (in ethanol)2.07mg/L at 20℃ |
| Siedepunkt | 126.00 to 127.00 °C. @ 20.00 mm Hg272 °C126-127 °C20 mm Hg(lit.) |
| Schmelzpunkt | -15 °C-15.03°C |
| Dampfdruck | 0.00347 [mmHg]2.48Pa at 25.9℃ |
| Brechungsindex | 1.424-1.430n20/D 1.427(lit.) |
| FEMA | 2367 | DECYL ACETATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. waxy clean fresh laundered cloths citrus soapy |
| Geruchsart | waxy |
| Biologische Quelle | synthetic |
| JECFA Number | 132 |
| BRN | 1762123 |
| Henry-Konstante | 2.8×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3 |
| InChIKey | NUPSHWCALHZGOV-UHFFFAOYSA-N |
| SMILES | CCCCCCCCCCOC(C)=O |
| LogP (Verteilungskoeffizient) | 5.6 at 35℃ |
| CAS Datenbank | 112-17-4(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, n-decyl ester(112-17-4) |
| EPA chemische Informationen | Acetic acid, decyl ester (112-17-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 98.2% (1547 of 1576) of all reports.Not ClassifiedAggregated GHS information provided per 1576 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Acetic acid, decyl esterREACH registered substance: Decyl acetate (EC: 203-942-2)Decyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2915.39.9000 |
| RTECS-Nr. | AG5235000 |
| Toxizität | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported as >5 g/kg(Levenstein, 1974). |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1 |
Anwendungen & Verwendung
Occurrence
Reported found in orange, lemon, melon, apple, plums, citrus peel oils, grapefruit, orange, grapefruit juice, strawberry fruit, blue cheese, cognac and cardamom.
Verwenden
Decyl acetate finds little use in perfume compositions as a modifier for Linalyl acetate and generally as a ‘“fresh’” note in delicate florals (Muguet, etc. ) or in aldehydic top note compositions. It blends excellently with Dodecanal (Aldehyde C-1 2, Laurie). Finds some use in flavour compositions, mainly for imitation Apple, Berry, Honey, Orange, Peach, Plum, etc. and also in Rum flavours. The concentration of Decyl acetate in the functional product amounts usually to traces only.
Herstellung & Synthese
synthetische
By direct acetylation on n-decanol with acetic acid via azeotropic conditions or using acetic anhydride.