Introduction：Basic information about 3,4-Hexanedione CAS 4437-51-8, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3,4-Hexanedione Basic information
| Product Name: | 3,4-Hexanedione |
| Synonyms: | 3,4-HEXANEDIONE;3,4-DIOXOHEXANE;3,4-Hexandion;HEXANDION 3,4;DIPROPIONYL;DIETHYL-ALPHA, BETA-DI-KETONE;FEMA 3168;Bipropionyl |
| CAS: | 4437-51-8 |
| MF: | C6H10O2 |
| MW: | 114.14 |
| EINECS: | 224-651-7 |
| Product Categories: | C3 to C6;Carbonyl Compounds;Ketones;Building Blocks;C3 to C6;Carbonyl Compounds;Chemical Synthesis;Organic Building Blocks;Alphabetical Listings;Flavors and Fragrances;G-H;ketone Flavor;Organics;Industrial/Fine Chemicals |
| Mol File: | 4437-51-8.mol |
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3,4-Hexanedione Chemical Properties
| Melting point | -10 °C |
| Boiling point | 131 °C (lit.) |
| density | 0.939 g/mL at 25 °C (lit.) |
| FEMA | 3168 | 3,4-HEXANEDIONE |
| refractive index | n20/D 1.41(lit.) |
| Fp | 88 °F |
| storage temp. | Sealed in dry,2-8°C |
| form | Liquid |
| color | Clear yellow |
| Odor | at 1.00 % in dipropylene glycol. buttery toasted almond nutty caramellic |
| Odor Type | buttery |
| biological source | synthetic |
| Water Solubility | 127 g/L (20 ºC) |
| 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 | -0.27 |
| CAS DataBase Reference | 4437-51-8(CAS DataBase Reference) |
| NIST Chemistry Reference | 3,4-Hexanedione(4437-51-8) |
| EPA Substance Registry System | 3,4-Hexanedione (4437-51-8) |
Safety Information
| Hazard Codes | Xn |
| Risk Statements | 10-36/38-20 |
| Safety Statements | 23-24/25-37/39-26-16 |
| RIDADR | UN 1224 3/PG 3 |
| WGK Germany | 1 |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | III |
| HS Code | 29141900 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Flam. Liq. 3 |
3,4-Hexanedione Usage And Synthesis
| Description | 3,4-Hexanedione has a pungent, unpleasant odor reminiscent ofbutter and a taste similar to that of diacetyl. May be preparedsynthetically by condensation of ethyl propionate in the presenceof sodium metal, followed by oxidation of the resulting propioninwith copper acetate or ferric chloride. |
| Chemical Properties | 3,4-Hexanedione has an aromatic, toasty, burnt, buttery, nutty, caramel-eggy, pungent odor. |
| Chemical Properties | clear yellow liquid |
| Occurrence | Reported found in cauliflower, coffee |
| Preparation | By condensation of ethyl propionate in the presence of sodium metal, followed by oxidation of the resulting propioninwith copper acetate or ferric chloride. |
| Definition | ChEBI: 3,4-Hexanedione is an alpha-diketone. |
| Aroma threshold values | Aroma characteristics at 1.0%: sweet buttery, creamy, slightly cooked caramel and burnt sugary reminiscent of ghee and eggy vanillas. |
| Taste threshold values | Taste characteristics at 5 ppm: sweet buttery, creamy, pound cake and egg caramel-like with vanilla nuances. |
| General Description | The dermal irritation and sensitization potential of 3,4-hexanedione (used as constituents of synthetic flavoring agent) was studied using a murine model. The 3,4-hexanedione derivatives inhibited oxoglutarate transport. |
| Biochem/physiol Actions | Odor at 1.0% |
3,4-Hexanedione Preparation Products And Raw materials
| Raw materials | Ferric chloride-->Copper (II) acetate monohydrate-->Ethyl propionate |
| Preparation Products | 2,3-Diethylpyrazine-->2,3-Diethyl-5-methylpyrazine |
