2,4,6-Trimethyl-1,3,5-trioxan
ALDEHYDE · 2,4,6-TRIMETHYL-1,3,5-TRIOXANE · ETHYL ALDEHYDE · ACETIC ALDEHYDE · FEMA 2003 · PARACETALDEHYDE · Paral · Paraldehyd

Identifikatoren & physikalische Daten
| CAS No. | 123-63-7 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | CC1OC(C)OC(C)O1 |
| InChIKey | SQYNKIJPMDEDEG-UHFFFAOYSA-N |
| PubChem CID | 31264 |
| ChEMBL | CHEMBL1410743 |
| ChEBI | CHEBI:27909 |
| EC No. | 204-639-8 |
| DTXSID | DTXSID9023419 |
| Lokaler Name | 2,4,6-Trimethyl-1,3,5-trioxan |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 63 |
| LogP (Verteilungskoeffizient) | 0.73Log Kow = 0.67 |
| Geruch | CHARACTERISTIC AROMATIC ODORAgreeable odor |
| Geschmack | DISAGREEABLE TASTEBurning taste |
| Dichte | 0.9943 at 68 °F (USCG, 1999) - Less dense than waterwill float0.9923 @ 20 °C/4 °CSPECIFIC HEAT 0.434BULK DENSITY 8.27 LB/GAL (20 °C)0.99 g/cm³0.9943 @ 20°C0.994 g/mL at 20 °C (lit.) |
| Viscosity | 1.128 centipoise at 70 °F |
| Color/Form | COLORLESS, TRANSPARENT LIQUID |
| Löslichkeit | Sparingly soluble (NTP, 1992)125g/LSOL IN 8 PARTS WATER AT 25 °C17 PARTS BOILING WATERSol in water: 1 in 9 parts at 20 °C, 1 in 10 parts at 30 °C, & 1 in 11.5 parts at 37 °CSol in sodium chloride solution: 1 in 9.5 parts at 20 °C, 1 in 11 parts at 30 °C, & 1 in 12.5 parts at 37 °CMISCIBLE WITH ALC, CHLOROFORM, ETHER, OILS120g/l125 g/L (25 ºC) |
| Corrosivity | ... Has solvent /like/ action upon rubber, polystyrene, & styrene-acrylonitrile copolymer |
| Flammpunkt | 96 °F (NTP, 1992)96 °F (OPEN CUP)24 °C c.c.30 °F |
| Siedepunkt | 262 °F at 760 mmHg (NTP, 1992)124124.5 °C123.00 to 124.00 °C. @ 760.00 mm Hg124.3 °C @760 [mm Hg]65-82 °C |
| Schmelzpunkt | 54.7 °F (NTP, 1992)1212.6 °C12 °C |
| Dampfdichte | 4.5Relative vapor density (air = 1): 4.51.52 (vs air) |
| Dampfdruck | 25.89 psi ( 55 °C) |
| Brechungsindex | n20/D 1.39 |
| FEMA | 4010 | PARALDEHYDE |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 16(at 25℃) |
| Aggregatzustand | solution |
| Farbe | Colorless liquid |
| Wichte | 0.994 |
| Geruch | disagreeable taste, aromatic odor |
| Explosionsgrenze | 1.3-17.0%(V) |
| JECFA Number | 2299 |
| Merck | 13,7098 |
| BRN | 80142 |
| Henry-Konstante | 5.8×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Dielektrizitätskonstante | 14.5(20℃) |
| Stabilität | Stable. Flammable. Incompatible with strong oxidizing agents, mineral acids. |
| InChI | 1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| InChIKey | SQYNKIJPMDEDEG-UHFFFAOYSA-N |
| SMILES | CC1OC(C)OC(C)O1 |
| LogP (Verteilungskoeffizient) | 0.670 |
| CAS Datenbank | 123-63-7(CAS DataBase Reference) |
| NIST chemische Informationen | Paraldehyde(123-63-7) |
| EPA chemische Informationen | Paraldehyde (123-63-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226: Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1566) of reports. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3,5-Trioxane, 2,4,6-trimethyl-DEA schedule IV controlled substanceSP - indicates a substance that is identified in a proposed Significant New Use Rule.Status: Active Update: 21-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/113371,3,5-Trioxane, 2,4,6-trimethyl-: HSNO Approval: HSR001209 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| DOT-Kennzeichnung | Flammable Liquid |
| Brandgefahren | Special Hazards of Combustion Products: Emits toxic fumes on heating.Behavior in Fire: Can react vigorously when exposed to heat or flame. Vapor is heavier than air and may travel a considerable distance to source of ignition and flash back. (USCG, 1999)· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.· Vapors may form explosive mixtures with air.· Vapors may travel to source of ignition and flash back.· Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.).· Vapor explosion hazard indoors, outdoors or in sewers.· Those substances designated with a (P) may polymerize explosively when heated or involved in a fire.· Runoff to sewer may create fire or explosion hazard.· Containers may explode when heated.· Many liquids will float on water.Highly flammable. Above 24 °C explosive vapour/air mixtures may be formed. |
| Brandpotenzial | DANGEROUS, WHEN EXPOSED TO HEAT, FLAME OR OXIDIZERS.FLAMMABLE LIQUID. |
Anwendungen & Verwendung
Beschreibung
Paraldehyde was first synthesized in 1829 by Wildenbusch and introduced into clinical practice in the United Kingdom by the Italian physician Vincenzo Cervello in 1882. Paraldehyde, a polymer of acetaldehyde, is a clear colorless or slightly yellow transparent liquid with a strong aromatic as well as a disagreeable taste that at low temperatures, it solidifies into a crystalline mass. This agent decomposes with strong into toxic products that may be released into water, soil, or atmosphere.
Verwenden
Paraldehyde is used as solvent for fats, oils, waxes, rubber and resins; as substitute for acetaldehyde; as intermediate for organic chemicals, dyestuffs, accelerators for vulcanizations, rubber oxidants, etc. Product Data Sheet
Herstellung & Synthese
synthetische
Prepared by the polymerization of acetaldehyde catalyzed by hydrochloric acid and sulfuric acid at medium to high temperatures.