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Propan-2-thiol
ISOPROPYL MERCAPTAN · propane-2-thiol · FEMA 3897 · 2-Mercaptopropane · Isopropanethiol · 2-PROPYLMERCAPTAN · IPM(TM) · iso-C3H7SH
Identifikatoren & physikalische Daten
| CAS No. | 75-33-2 |
|---|---|
| Summenformel | C3H8S |
| Durchschnittliche Molmasse | 76,16 g/mol |
| Monoisotopische Masse | 76,03467143 g/mol |
| SMILES | CC(C)S |
| InChIKey | KJRCEJOSASVSRA-UHFFFAOYSA-N |
| PubChem CID | 6364 |
| ChEMBL | CHEMBL1897156 |
| ChEBI | CHEBI:8474 |
| EC No. | 200-861-4 |
| DTXSID | DTXSID1025481 |
| Lokaler Name | Propan-2-thiol |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 4 |
| Formalladung | 0 |
| Komplexität | 10 |
| Schmelzpunkt | −131 °C(lit.) |
| Siedepunkt | 57-60 °C(lit.) |
| Dichte | 0.82 g/mL at 25 °C(lit.) |
| Dampfdichte | 2.6 (vs air) |
| Dampfdruck | 455 mm Hg ( 37.8 °C) |
| Brechungsindex | n20/D 1.426(lit.) |
| FEMA | 3897 | 2-PROPANETHIOL |
| Flammpunkt | <−30 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1:10.86 (25°C,μ=0.1) |
| Farbe | Colorless |
| Geruch | Powerful skunk. |
| Geruchsschwelle | 0.000006ppm |
| Geruchsart | alliaceous |
| Biologische Quelle | synthetic |
| Löslichkeit | Slightly soluble in water |
| Spezifische Wärmekapazität | Cp(liquid): 1.91 J/(g·K), at 25℃ |
| JECFA Number | 510 |
| BRN | 605260 |
| Henry-Konstante | 1.3×10-3 mol/(m3Pa) at 25℃, Brockbank (2013) |
| Stabilität | Stable. Highly flammable - note low flashpoint. May form explosive mixtures with air. |
| InChI | 1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 |
| InChIKey | KJRCEJOSASVSRA-UHFFFAOYSA-N |
| SMILES | CC(C)S |
| LogP (Verteilungskoeffizient) | 1.60 |
| CAS Datenbank | 75-33-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Propanethiol(75-33-2) |
| EPA chemische Informationen | Isopropyl mercaptan (75-33-2) |
Sicherheit & Vorschriften
| F | 13 |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2402 3/PG 2 |
| Zollcode | 2930 90 98 |
| RTECS-Nr. | TZ7302000 |
| R-Sätze (R) | 11-36/37/38-36/38 |
| Toxizität | LD50 orally in Rabbit: > 2000 mg/kg |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-9-37/39-33 |
| Gefahrenklasse | 3Aquatic Acute 1Aquatic Chronic 1Flam. Liq. 2Skin Sens. 1 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrstoffdaten | 75-33-2(Hazardous Substances Data) |
Anwendungen & Verwendung
Occurrence
2-Propanethiol is a volatile sulfur compound that is reported to occur in irradiated beef.
Verwenden
2-Propanethiol is used in preparation of polyol block copolymer. It is also used as standard for petroleum analysis; as intermediate; as natural gas odorant.
Herstellung & Synthese
synthetische
2-Propanethiol is synthesised by the reaction of sodium hydrosulfide and brominated isopropane.