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Hexan-3,4-dion
hexane-3,4-dione · FEMA 3168 · Bipropionyl · DIPROPIONYL · HEXANDION 3,4 · 3,4-Hexandion · 3,4-Hexadione · 3,4-DIOXOHEXANE
Identifikatoren & physikalische Daten
| CAS No. | 4437-51-8 |
|---|---|
| Summenformel | C6H10O2 |
| Durchschnittliche Molmasse | 114,14 g/mol |
| Monoisotopische Masse | 114,06807956 g/mol |
| SMILES | CCC(=O)C(=O)CC |
| InChIKey | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| PubChem CID | 62539 |
| ChEMBL | CHEMBL1812853 |
| ChEBI | CHEBI:88652 |
| EC No. | 224-651-7 |
| DTXSID | DTXSID3047681 |
| Lokaler Name | Hexan-3,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 91,1 |
| Lipide | Fatty Acyls [FA] -> Oxygenated hydrocarbons [FA12] |
| SpringerMaterials Properties | Optical coefficient |
| Duftstoffe | Fragrance Ingredient (3,4-Hexanedione) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.941-0.950 (20 °C)0.939 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightlyalmost insoluble in watersoluble in alcohol and oilsvery soluble in propylene glycol(in ethanol)127 g/L (20 ºC) |
| Siedepunkt | 123.00 to 125.00 °C. @ 760.00 mm Hg130 °C131 °C (lit.) |
| Schmelzpunkt | -10 °C |
| Brechungsindex | 1.408-1.413n20/D 1.41(lit.) |
| Physical Description | Liquidyellow oil |
| Collision Cross Section | 181.1 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID3047681] |
| FEMA | 3168 | 3,4-HEXANEDIONE |
| Flammpunkt | 88 °F |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | Liquid |
| Farbe | Clear yellow |
| Geruch | at 1.00 % in dipropylene glycol. buttery toasted almond nutty caramellic |
| Geruchsart | buttery |
| Biologische Quelle | synthetic |
| JECFA Number | 413 |
| BRN | 1700837 |
| InChI | 1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 |
| InChIKey | KVFQMAZOBTXCAZ-UHFFFAOYSA-N |
| SMILES | CCC(=O)C(=O)CC |
| LogP (Verteilungskoeffizient) | -0.27 |
| CAS Datenbank | 4437-51-8(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Hexanedione(4437-51-8) |
| EPA chemische Informationen | 3,4-Hexanedione (4437-51-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1602 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 3,4-HexanedioneRegulation (EC) No 1831/2003 (amended)3,4-Hexadione: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1224 3/PG 3 |
| Zollcode | 29141900 |
| R-Sätze (R) | 10-36/38-20 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 23-24/25-37/39-26-16 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
3,4-Hexanedione has a pungent, unpleasant odor reminiscent of butter and a taste similar to that of diacetyl. May be prepared synthetically by condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.
Occurrence
Reported found in cauliflower, coffee
Herstellung & Synthese
synthetische
By condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propionin with copper acetate or ferric chloride.