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2,2-Dimethyl-1,3-dioxolan-4-ylmethanol
SOLKETAL · ISOPROPYLIDENEGLYCEROL · isopropylidene · Glycerol acetonide · 2,2-DIMETHYL-1,3-DIOXOLANE-4-METHANOL · glycerolacetonide · GIE · AUGEO
Identifikatoren & physikalische Daten
| CAS No. | 100-79-8 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | CC1(C)OCC(CO)O1 |
| InChIKey | RNVYQYLELCKWAN-UHFFFAOYSA-N |
| PubChem CID | 7528 |
| ChEMBL | CHEMBL3342436 |
| EC No. | 202-888-7 |
| DTXSID | DTXSID9021845 |
| Lokaler Name | 2,2-Dimethyl-1,3-dioxolan-4-ylmethanol |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 100 |
| Stoffklassen | Industrial compound |
| Solvents | Solvents -> Other Solvents |
| Duftstoffe | Fragrance Ingredient (1,3-Dioxolane-4-methanol, 2,2-dimethyl) -> IFRA transparency List |
| Dichte | Relative density (water = 1): 1.061.065 @25 °C1.066 g/mL at 20 °C(lit.) |
| Löslichkeit | Solubility in water: miscible172g/l soluble |
| Flammpunkt | 80 °C c.c.176 °F |
| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
| Siedepunkt | 188-189 °C75 °C @760 [mm Hg]189-191 °C |
| Schmelzpunkt | -26.4 °C-27℃ |
| Dampfdichte | Relative vapor density (air = 1): 4.6 |
| Dampfdruck | 107.0 [mmHg]70 [mm Hg] @20 °C34Pa at 20℃ |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Brechungsindex | n20/D 1.434 |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 14.20±0.10(Predicted) |
| Farbe | Clear colorless |
| pH | 4.0-7.5 (H2O) |
| Merck | 14,5213 |
| BRN | 104465 |
| Kosmetik-Inhaltsstoffe Funktionen | HAIR CONDITIONING |
| InChI | 1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3 |
| InChIKey | RNVYQYLELCKWAN-UHFFFAOYSA-N |
| SMILES | CC1(C)OCC(CO)O1 |
| LogP (Verteilungskoeffizient) | 0.3 at 20℃ |
| CAS Datenbank | 100-79-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Dioxolane-4-methanol, 2,2-dimethyl-(100-79-8) |
| EPA chemische Informationen | 1,3-Dioxolane-4-methanol, 2,2-dimethyl- (100-79-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2% (7 of 353) of reports.WarningH315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 353 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Dioxolane-4-methanol, 2,2-dimethyl-1,3-Dioxolane-4-methanol, 2,2-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Dioxolane-4-methanol, 2,2-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 24-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12258Isopropylidene glycerol: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Combustible. Above 80 °C explosive vapour/air mixtures may be formed. |
| Gefahrenübersicht | An eye irritantCauses change in heart rate and blood pressure in intravenous lethal-dose studies of rats and rabbits[RTECS] An eye irritant[ICSC] May cause irritation[Alfa Aesar MSDS] See 1,3-Dioxolane. |
| EPA Safer Chemical | Chemical: 2,2-dimethyl-1,3-Dioxolane-4-methanol |
| Chemical Dangers | Reacts with oxidants. |
| Hazard Classes and Categories | Skin Irrit. 2 (14.7%) |
| Brandbekämpfung | Use water spray, alcohol-resistant foam, carbon dioxide. |
| Erste-Hilfe-Maßnahmen | Remove contaminated clothes. Rinse skin with plenty of water or shower.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. Do NOT induce vomiting. |
| Sichere Lagerung | Separated from strong oxidants. Ventilation along the floor. |
| Verschüttetes entsorgen | Collect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. Above 80 °C use a closed system and ventilation. |
| Inhalation Risk | No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C. |
| Skin Prevention | Protective gloves. |
| Exposure Prevention | PREVENT GENERATION OF MISTS! |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Inhalation Prevention | Use ventilation. |
| Effects of Short Term Exposure | The substance is irritating to the eyes. |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Expositionspfade | The substance can be absorbed into the body by inhalation of its aerosol. |
| Signs and Symptoms | Redness. |
| ICSC Environmental Data | Environmental effects from the substance have not been investigated adequately. |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29329970 |
| RTECS-Nr. | JI0400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 in rats (g/kg): 7 orally3 i.p. (Perez) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 23-24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Repr. 2 |
Anwendungen & Verwendung
Beschreibung
Das 2,2-Dimethyl-4-hydroxymethyl-1,3-dioxolan bildet eine farblose, mit Wasser mischbare Flüssigkeit. Das chirale Präparat findet ausgedehnte Anwendung in der Biochemie, während das Racemat als Lösungsmittel verwendet wird.
Verwenden
Solketal is useful for synthesis of mono-, di- and triglycerides. It is used as the starting reagent for synthesis of tulipaline derivatives. It acts as a fuel additive in gasoline. It is an inhibitor of Methyl ethyl ketone .