5394-63-8
2,2,6-trimethyl-4H-1,3-dioxin-4-one
CAS: 5394-63-8
Molecular Formula: C7H10O3
5394-63-8 - Names and Identifiers
| Name | 2,2,6-trimethyl-4H-1,3-dioxin-4-one |
| Synonyms | TKD DIKETE ACETONE ADDUCT DIKETENE ACETONE ADDUCT Diketton Acetone Adduct Diketene acetone adduct 2,6,6-TRIMETHYL-1,3-DIOXIN-4-ONE 2,2,4-trimethyl-6-keto-1,3-dioxin 2,2,6-trimethyl-1,3-dioxine-4H-one 2,2,6-trimethyl-4H-1,3-dioxin-4-one |
| CAS | 5394-63-8 |
| EINECS | 226-403-3 |
| InChI | InChI=1/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3 |
| InChIKey | XFRBXZCBOYNMJP-UHFFFAOYSA-N |
5394-63-8 - Physico-chemical Properties
| Molecular Formula | C7H10O3 |
| Molar Mass | 142.15 |
| Density | 1.07g/mLat 25°C(lit.) |
| Melting Point | 12-13°C(lit.) |
| Boling Point | ~275°C(lit.) |
| Flash Point | 67°F |
| Water Solubility | practically insoluble |
| Solubility | water: insoluble |
| Vapor Presure | 0.119mmHg at 25°C |
| Appearance | Liquid |
| Color | Dark brown |
| Exposure Limit | ACGIH: TWA 250 ppm; STEL 500 ppmOSHA: TWA 1000 ppm(2400 mg/m3)NIOSH: IDLH 2500 ppm; TWA 250 ppm(590 mg/m3) |
| BRN | 2408 |
| Storage Condition | 2-8°C |
| Refractive Index | n20/D 1.460(lit.) |
5394-63-8 - Risk and Safety
| Risk Codes | R11 - Highly Flammable R36/37/38 - Irritating to eyes, respiratory system and skin. R36 - Irritating to the eyes |
| Safety Description | S16 - Keep away from sources of ignition. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S27 - Take off immediately all contaminated clothing. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S9 - Keep container in a well-ventilated place. S33 - Take precautionary measures against static discharges. |
| UN IDs | UN 1993 3/PG 2 |
| WGK Germany | 3 |
| HS Code | 29329995 |
| Hazard Class | 3 |
| Packing Group | II |
5394-63-8 - Reference Information
| Uses | 2,2, 6-trimethyl-4H-1, 3-dioxin-4-one is a pharmaceutical intermediate, which can be made of 3-oxobutyrate tert-butyl ester and acetone are prepared by one-step reaction. 2,2, 6-trimethyl-4H-1, 3-dioxin-4-one can be used to prepare Apst's intermediate (S)-1-(3-ethoxy-4-methoxyphenyl)-2-(methanesulfonyl) ethylamine. |
| Preparation | At 0°C, concentrated H2SO4(0.530 mL) was added dropwise to acetone (10.0 mL) and Ac2O(10.0 mL) solutions of tert-butyl 3-oxobutyrate (1.63 mL,10.0 mmol,1.00eq). Heating for 5 hours, adding the reaction mixture to 1M HCl, extracting the water layer with ethyl acetate, washing the combined organic layer with saturated NaHCO3 aqueous solution and brine, drying with MgSO4, filtering, removing the solvent, and purifying the residue through the column. Purification by silica gel chromatography (0% to 30% hexane solution of ethyl acetate) to give 2,2, 6-trimethyl-4H-1, 3-dioxin-4-one. |
Last Update：2024-04-10 22:29:15
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