HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Prop-2-en-1-thiol
2-PROPENE-1-THIOL · prop-2-ene-1-thiol · FEMA 2035 · ALLYLTHIOL · Allyl thioalcohol · CH2=CHCH2SH · ALLYL MERCAPTAN · 2-PROPEN-1-THIOL
Identifikatoren & physikalische Daten
| CAS No. | 870-23-5 |
|---|---|
| Summenformel | C3H6S |
| Durchschnittliche Molmasse | 74,15 g/mol |
| Monoisotopische Masse | 74,01902119 g/mol |
| SMILES | C=CCS |
| InChIKey | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
| PubChem CID | 13367 |
| ChEMBL | CHEMBL3222024 |
| ChEBI | CHEBI:89888 |
| EC No. | 212-792-7 |
| DTXSID | DTXSID2061226 |
| Lokaler Name | Prop-2-en-1-thiol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 4 |
| Formalladung | 0 |
| Komplexität | 17,2 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Molecular structure |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.888-0.9300.898 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightly soluble in watermiscible in alcohol, oil, and ethyl ether1 ml in 1 ml 95% alcohol (in ethanol)Not miscible or difficult to mix. |
| Siedepunkt | 65.00 to 67.00 °C. @ 760.00 mm Hg66-68 °C67-68 °C (lit.) |
| Dampfdruck | 524.0 [mmHg] |
| Brechungsindex | 1.470-1.491n20/D 1.4765(lit.) |
| Physical Description | Clear light brown liquid with a stench[Sigma-Aldrich MSDS]colourless to pale yellow mobile liquid with onion-like, sweet, not pungent odour |
| Schmelzpunkt | 175-176 °C(Solv: benzene (71-43-2)) |
| FEMA | 2035 | ALLYL MERCAPTAN |
| Flammpunkt | 18 °C |
| Lagerbedingungen | -20°C |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.83±0.10(Predicted) |
| Farbe | Clear colorless to light yellow |
| Geruch | at 0.10 % in propylene glycol. alliaceous sulfurous garlic onion roasted |
| Geruchsart | sulfurous |
| Biologische Quelle | synthetic |
| JECFA Number | 521 |
| BRN | 1697523 |
| Henry-Konstante | 1.2×10-2 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| Stabilität | Stable, but highly flammable. Incompatible with strong bases, strong oxidizing agents, reactive metals. |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
| InChIKey | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
| SMILES | SCC=C |
| LogP (Verteilungskoeffizient) | 1.51 |
| CAS Datenbank | 870-23-5(CAS DataBase Reference) |
| NIST chemische Informationen | Allyl mercaptan(870-23-5) |
| EPA chemische Informationen | 2-Propene-1-thiol (870-23-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1449 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propene-1-thiolRegulation (EC) No 1831/2003 (amended)2-Propene-1-thiol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| F | 10-13-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1228 3/PG 2 |
| Zollcode | 29309090 |
| R-Sätze (R) | 11 |
| Gefahrensymbole | F |
| Sicherheitshinweise (S) | 16-33-9 |
| Gefahrenklasse | 3Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in onion, garlic and caucas (Allium victoralis L.).
Verwenden
Allyl Mercaptan is a synthetic flavoring agent that is a stable, color- less liquid of garlic-like odor. it should be stored in glass or tin con- tainers. it is used in artificial garlic flavors for application in condiments at 3 ppm, and in baked goods at 2 ppm. it is also termed 2 propylene-1 thiol.
Herstellung & Synthese
synthetische
Produced from Ally] bromide and Potassium hydrosulfide.