Dihydrothiophen-3(2H)-on
dihydrothiophen-3(2h)-one · 4,5-DIHYDRO-3(2H)-THIOPHENONE · Dihydro-3-(2H)-thiophenone · FEMA 3266 · TETRAHYDROTHIOPHENE-3-ONE · Tetrahydro-thienone · 3(2H)-dihydrothiophenone · 4,5-Dihydrothiophen-3(2H)-one
Identifikatoren & physikalische Daten
| CAS No. | 1003-04-9 |
|---|---|
| Summenformel | C4H6OS |
| Durchschnittliche Molmasse | 102,16 g/mol |
| Monoisotopische Masse | 102,01393581 g/mol |
| SMILES | O=C1CCSC1 |
| InChIKey | DSXFPRKPFJRPIB-UHFFFAOYSA-N |
| PubChem CID | 61252 |
| EC No. | 213-698-9 |
| DTXSID | DTXSID9061388 |
| Lokaler Name | Dihydrothiophen-3(2H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 69,9 |
| SpringerMaterials Properties | Coriolis coupling |
| Duftstoffe | Fragrance Ingredient (4,5-Dihydro-3(2H)thiophenone) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.194-1.199 (20 °C)1.194 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol)Soluble in DMSO |
| Siedepunkt | 175.00 °C. @ 760.00 mm Hg174-175 °C73 °C (15 mm Hg)86-87 °C (25 mm Hg)175 °C(lit.) |
| Brechungsindex | 1.527-1.531n20/D 1.528(lit.) |
| Physical Description | Liquidcolourless to yellow liquid with garlic, meaty, green vegetable, buttery odour |
| Dampfdichte | >1 (vs air) |
| FEMA | 3266 | 4,5-DIHYDRO-3(2H)THIOPHENONE |
| Flammpunkt | 171 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Wichte | 1.194 |
| Farbe | Colorless to pale yellow |
| Geruch | at 0.10 % in dipropylene glycol. garlic meaty green vegetables clams buttery |
| Geruchsart | alliaceous |
| Biologische Quelle | synthetic |
| JECFA Number | 498 |
| BRN | 105201 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 |
| InChIKey | DSXFPRKPFJRPIB-UHFFFAOYSA-N |
| SMILES | O=C1CCSC1 |
| LogP (Verteilungskoeffizient) | -0.29 |
| CAS Datenbank | 1003-04-9(CAS DataBase Reference) |
| NIST chemische Informationen | Dihydro-3-(2H)-thiophenone(1003-04-9) |
| EPA chemische Informationen | 3(2H)-Thiophenone, dihydro- (1003-04-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (92.8%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1549 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 3(2H)-Thiophenone, dihydro-Regulation (EC) No 1831/2003 (amended)3(2H)-Thiophenone, dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (92.8%) |
| F | 8-13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3334 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
Tetrahydro-thiophene-3-one is a heterocyclic nonaromatic ketone. It has a garlic meaty, green vegetable, buttery odor. It is present in cooked beef, coffee, roast filbert, and roasted peanut. Tetrahydro-thiophene-3-one is used as a food flavoring agent. It is also a valuable organic substance key that opens the synthetic access to numerous derivatives of thiophene.
Occurrence
Reported found in cooked beef, coffee, roasted filberts and roasted peanuts.
Verwenden
Used for blending soft drinks, beverage, meat products, confectionery, and milk product flavors.
Herstellung & Synthese
synthetische
From 4-methoxycarboxyl-3-oxothiophane treated with 10% sulfuric acid.