Ethyl-2-hydroxy-2-methylpropionat
Propanoic acid, 2-hydroxy-2-methyl-, ethyl ester · Ethyl 2-hydroxy-2-methylpropanoate · Ethyl α-hydroxyisobu · ETHYL 2-METHYLLACTATE · Ethyl hydroxyisobtyrate · Ethyl hydroxyisobutyrate · Ethyl α-hydroxyisobutyra · ETHYL 2-HYDROXYISOBUTYRATE
Identifikatoren & physikalische Daten
| CAS No. | 80-55-7 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | CCOC(=O)C(C)(C)O |
| InChIKey | GFUIDHWFLMPAGY-UHFFFAOYSA-N |
| PubChem CID | 6653 |
| EC No. | 201-290-3 |
| DTXSID | DTXSID4073885 |
| Lokaler Name | Ethyl-2-hydroxy-2-methylpropionat |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 107 |
| Schmelzpunkt | 78 °C |
| Siedepunkt | 150 °C (lit.) |
| Dichte | 0.965 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.408(lit.) |
| Flammpunkt | 112 °F |
| Lagerbedingungen | Flammables area |
| pKa (Säurekonstante) | 13.28±0.29(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| BRN | 878308 |
| InChI | InChI=1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3 |
| InChIKey | GFUIDHWFLMPAGY-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C(O)(C)C |
| CAS Datenbank | 80-55-7(CAS DataBase Reference) |
| NIST chemische Informationen | Propanoic acid, 2-hydroxy-2-methyl-, ethyl ester(80-55-7) |
| EPA chemische Informationen | Propanoic acid, 2-hydroxy-2-methyl-, ethyl ester (80-55-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]H315 (87.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (93.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Ethyl 2-methyllactate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%)Skin Irrit. 2 (87.2%)Eye Irrit. 2A (95.7%)STOT SE 3 (93.6%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29181980 |
| RTECS-Nr. | OD5672000 |
| R-Sätze (R) | 10-36/37/38-36/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) |
Anwendungen & Verwendung
Beschreibung
Ethyl 2-hydroxyisobutyrate (E-2HIBA) has a wide range of applications in flavor and fragrance ingredients, green solvents, and pharmaceuticals. E-2HIBA has been synthesized by the batch transesterification of methyl 2-hydroxyisobutyrate with ethanol in the presence of titanium tetraethoxide (reaction conditions: 96 h, yield 97 %) and the esterification of 2-HIBA with an acid catalyst. The direct esterification of 2-HIBA with ethanol using an acid catalyst appears to be a commercially viable approach to produce E-2HIBA [1].
Verwenden
Solvent for nitrocellulose and cellulose acetate; solvent mixture for cellulose ethers, organic synthesis, pharmaceuticals.