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Decan-3-on
FEMA 3966 · 3-Decanone · decan-3-one · 3-Decanone>3-Decanone,99% · 3-DECANONE 97+% · ETHYL HEPTYL KETONE · ETHYL N-HEPTYL KETONE
Identifikatoren & physikalische Daten
| CAS No. | 928-80-3 |
|---|---|
| Summenformel | C10H20O |
| Durchschnittliche Molmasse | 156,26 g/mol |
| Monoisotopische Masse | 156,15141526 g/mol |
| SMILES | CCCCCCCC(=O)CC |
| InChIKey | XJLDYKIEURAVBW-UHFFFAOYSA-N |
| PubChem CID | 13576 |
| ChEMBL | CHEMBL4642900 |
| ChEBI | CHEBI:87309 |
| EC No. | 213-183-9 |
| DTXSID | DTXSID2061303 |
| Lokaler Name | Decan-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 97 |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| Solvents | Solvents -> Ketones (<C12) |
| SpringerMaterials Properties | Density |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.820-0.8300.825 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in fatsMiscible at room temperature (in ethanol) |
| Siedepunkt | 204-205 °C204-205 °C(lit.) |
| Schmelzpunkt | 2.5 °C−4-−3 °C(lit.) |
| Brechungsindex | 1.421-1.427n20/D 1.4240(lit.) |
| Physical Description | Colorless liquid[Alfa Aesar MSDS]Colourless liquidcitrus, orange, floral, slightly fatty odour |
| FEMA | 3966 | 3-DECANONE |
| Flammpunkt | 143 °F |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Geruch | at 100.00 %. waxy fruity citrus orange floral green |
| Geruchsart | waxy |
| Biologische Quelle | synthetic |
| JECFA Number | 1118 |
| BRN | 1748021 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 |
| InChIKey | XJLDYKIEURAVBW-UHFFFAOYSA-N |
| SMILES | CCCCCCCC(=O)CC |
| LogP (Verteilungskoeffizient) | 3.56 |
| CAS Datenbank | 928-80-3(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Decanone (928-80-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports.Not ClassifiedAggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 3-DecanoneCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)3-Decanone: 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[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1224 3/PG 3 |
| Zollcode | 2914790090 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Gefahrenklasse | 3.2 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reportedly present in bananas, mushrooms, lemon peel oil, mentha oil, butter (heated) and shrimp (cooked).
Herstellung & Synthese
synthetische
Prepared by a patented process by the oxidation of alkanes with oxygen using a catalyst under mild conditions. Also prepared by palladium(II)-catalyzed Wacker oxidation of 1-decene in the presence of acid (HClO4).