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Dibutylsulfid
FEMA 2215 · BUTYL SULFIDE · dibutylsulfane · n-Dibutyl sulfide · DIBUTYL SULPHIDE · 1-(Butylsulfanyl)butane · (n-C4H9)2S · 'LGC' (4000)
Identifikatoren & physikalische Daten
| CAS No. | 544-40-1 |
|---|---|
| Summenformel | C8H18S |
| Durchschnittliche Molmasse | 146,3 g/mol |
| Monoisotopische Masse | 146,11292158 g/mol |
| SMILES | CCCCSCCCC |
| InChIKey | HTIRHQRTDBPHNZ-UHFFFAOYSA-N |
| PubChem CID | 11002 |
| ChEMBL | CHEMBL3561568 |
| ChEBI | CHEBI:169705 |
| EC No. | 208-870-5 |
| DTXSID | DTXSID6022058 |
| Lokaler Name | Dibutylsulfid |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 25,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 37,8 |
| Stoffklassen | Other Classes -> Sulfur Compounds |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Butyl sulfide) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.832-0.8400.838 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in ethyl alcohol and ethyl ether(in ethanol)Silghtly miscible with water. Miscible with olive oil and almond oil. |
| Siedepunkt | 182.00 to 189.00 °C. @ 760.00 mm Hg182 °C188-189 °C (lit.) |
| Schmelzpunkt | -80 °C-76 °C (lit.) |
| Dampfdruck | 1.2 [mmHg]5.17 mm Hg ( 37.7 °C) |
| Brechungsindex | 1.448-1.458n20/D 1.452(lit.) |
| Physical Description | Liquid[Merck Index] Light yellow liquid with a stench[Sigma-Aldrich MSDS]colourless to pale yellow liquid with repulsive odour |
| Dampfdichte | 5.07 (vs air) |
| FEMA | 2215 | BUTYL SULFIDE |
| Flammpunkt | 170 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to very slightly yellow |
| Geruch | at 0.10 % in dipropylene glycol. green grassy violet-leaf herbal rose geranium |
| Geruchsart | alliaceous |
| Biologische Quelle | synthetic |
| Geruchsschwelle | 0.00051ppm |
| Spezifische Wärmekapazität | Cp(liquid): 1.94 J/(g·K), at 25℃ |
| Merck | 14,1590 |
| JECFA Number | 455 |
| BRN | 1732829 |
| Henry-Konstante | 1.3×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003) |
| Dielektrizitätskonstante | 4.4100000000000001 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3 |
| InChIKey | HTIRHQRTDBPHNZ-UHFFFAOYSA-N |
| SMILES | CCCCSCCCC |
| LogP (Verteilungskoeffizient) | 3.87 |
| CAS Datenbank | 544-40-1(CAS DataBase Reference) |
| NIST chemische Informationen | Di-n-butyl sulfide(544-40-1) |
| EPA chemische Informationen | Dibutyl sulfide (544-40-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 73.3% (239 of 326) of all reports.WarningH315 (26.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 326 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butane, 1,1'-thiobis-Regulation (EC) No 1831/2003 (amended)Butane, 1,1'-thiobis-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Sigma-Aldrich MSDS] See Dimethyl sulfide and Diethyl sulfide. |
| Hazard Classes and Categories | Skin Irrit. 2 (26.7%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2810 |
| Zollcode | 29309070 |
| RTECS-Nr. | ER6417000 |
| R-Sätze (R) | 36/37/38-41 |
| Toxizität | LD50 orally in Rabbit: 2220 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-24/25-36 |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Occurrence
Reported found in raw cabbage, cooked beef and mushrooms.
Verwenden
Di-n-butyl sulfide is generally used as an agricultural intermediate, a sulfiding agent, a refinery catalyst, a lubricant additive, a gas odorant and a processing aid in mining applications. It finds application as an internal standard in X-ray fluorescence spectrometry (XRF) measurements of sulfur in oils and other liquid hydrocarbon matrices.
Herstellung & Synthese
synthetische
From butyl bromide and sodium sulfide in boiling ethanol; according to some authors two forms exist, exhibiting different boiling points but identical solubilities in various solvents; both forms are insoluble in water.