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3-Mercaptobutan-2-on
3-MERCAPTOBUTANONE · FEMA 3298 · 2-MERCAPTO-3-BUTANONE · 3-MERCAPTOBUTAN-2-ONE · 3-sulfanylbutan-2-one · UNII:99G79565PJ · mercapto-3butanone-2 · 3-mercapto-2-butanon
Identifikatoren & physikalische Daten
| CAS No. | 40789-98-8 |
|---|---|
| Summenformel | C4H8OS |
| Durchschnittliche Molmasse | 104,17 g/mol |
| Monoisotopische Masse | 104,02958588 g/mol |
| SMILES | CC(=O)C(C)S |
| InChIKey | XLMPYCGSRHSSSX-UHFFFAOYSA-N |
| PubChem CID | 38679 |
| ChEBI | CHEBI:166838 |
| EC No. | 255-082-2 |
| DTXSID | DTXSID90866016 |
| Lokaler Name | 3-Mercaptobutan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 18,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 60,6 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.016 (20 °C)1.035 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightly soluble in watersoluble in alcohol, ether, pyridine and aqueous alkalis(in ethanol) |
| Siedepunkt | 50 °C (18 mm Hg)48-49 °C/15 mmHg (lit.) |
| Brechungsindex | 1.469-1.479n20/D 1.4352 |
| Physical Description | colourless or pale yellow liquid, becomes cloudy after short storage |
| FEMA | 3298 | 3-MERCAPTO-2-BUTANONE |
| Flammpunkt | 117 °F |
| Lagerbedingungen | Refrigerator |
| pKa (Säurekonstante) | 8.38±0.10(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow |
| Wichte | 1.015 |
| Geruch | at 0.10 % in propylene glycol. sulfurous onion roasted gassy meaty |
| Geruchsart | sulfurous |
| Biologische Quelle | synthetic |
| JECFA Number | 558 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3 |
| InChIKey | XLMPYCGSRHSSSX-UHFFFAOYSA-N |
| SMILES | CC(S)C(C)=O |
| LogP (Verteilungskoeffizient) | 0.67 |
| CAS Datenbank | 40789-98-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butanone, 3-mercapto-(40789-98-8) |
| EPA chemische Informationen | 2-Butanone, 3-mercapto- (40789-98-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (11.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 1458 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 3-mercapto-Status: Active Update: 24-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/204732-Butanone, 3-mercapto-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (11.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | EL9050000 |
| R-Sätze (R) | 10-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Herstellung & Synthese
synthetische
From 2,4,5-trimethyl-2-ethyl-3-thiazoline with butyl and hydrolysis; from oxo-compound with sulfur or polysulfides and ammonia at room temperature.