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Ethyl-3-hydroxybutyrat
3-hydroxybutyrate · Ethyl 3-hydroxybutanoate · ETHOXIFF · 3-Hydroxy-butanoic acid ethyl ester · Butanoicacid,3-hydroxy-,ethylester · FEMA 3428 · Ethyl 3-hydroxybutyr · CH3CH(OH)CH2C(O)OC2H5
Identifikatoren & physikalische Daten
| CAS No. | 35608-64-1 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | CCOC(=O)CC(C)O |
| InChIKey | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| PubChem CID | 62572 |
| ChEBI | CHEBI:87685 |
| EC No. | 226-456-2 |
| DTXSID | DTXSID6025305 |
| Lokaler Name | Ethyl-3-hydroxybutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 90,3 |
| Duftstoffe | Fragrance Ingredient (Ethyl 3-hydroxybutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.017 (NTP, 1992) - Denser than waterwill sink1.010-1.0171.017 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)100 g in 100 ml water at 23�C(in ethanol)Chloroform (Slightly), Methanol (Slightly) |
| Flammpunkt | 148 °F (NTP, 1992) |
| Siedepunkt | 338 °F at 760 mmHg (NTP, 1992)170.00 to 175.00 °C. @ 760.00 mm Hg170 °C67 °C (4 mm Hg)170 °C (lit.) |
| Brechungsindex | 1.416-1.424n20/D 1.42(lit.) |
| Physical Description | Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)colourless viscous liquid with fruity grape green odour |
| FEMA | 3428 | ETHYL 3-HYDROXYBUTYRATE |
| Lagerbedingungen | Sealed in dry,2-8°C |
| pKa (Säurekonstante) | 14.45±0.20(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 100.00 %. fruity green grape tropical apple skin |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 594 |
| BRN | 1446190 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
| InChIKey | OMSUIQOIVADKIM-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(C)O |
| LogP (Verteilungskoeffizient) | -0.02 |
| CAS Datenbank | 5405-41-4(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3-hydroxy-, ethyl ester(5405-41-4) |
| EPA chemische Informationen | Ethyl 3-hydroxybutyrate (5405-41-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4% (66 of 1638) of reports.WarningH226 (96%): 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)Aggregated GHS information provided per 1638 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-hydroxy-, ethyl esterButanoic acid, 3-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| DOT-Kennzeichnung | Combustible Liquid |
| Brandgefahren | This chemical is combustible. (NTP, 1992) |
| Gesundheitsgefahren | SYMPTOMS: This compound may cause irritation. |
| Reaktive Gruppe | Alcohols and Polyols |
| EPA Safer Chemical | Chemical: Butanoic acid, 3-hydroxy-, ethyl ester |
| Reactivity Profile | ETHYL 3-HYDROXYBUTYRATE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992) |
| Air and Water Reactions | Water soluble. |
| Hazard Classes and Categories | Flam. Liq. 3 (96%)Flammable liquids - Category 4 |
| Brandbekämpfung | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
Anwendungen & Verwendung
Occurrence
Reported found in passion fruit, rum, sherry, wine, orange juice, guava, pineapple, tea, mango, wood apple, mountain papaya, naranjilla fruit, quince and hog plum (Spondias mombins L.)
Verwenden
Ethyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum. It is a reagent used to synthesize α-azido carboxylic acids. It is also used in Palladium mediated spiroketal synthesis.
Herstellung & Synthese
synthetische
Ethyl 3-hydroxybutyrate is synthesized by catalytic hydrogenation of ethyl acetoacetate.