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| CAS No.: | 544-40-1 |
|---|---|
| Name: | Dibutyl sulfide |
| Molecular Structure: | |
|
|
|
| Formula: | C8H18S |
| Molecular Weight: | 146.297 |
| Synonyms: | Butylsulfide (8CI);1,1'-Thiobisbutane;5-Thianonane;Butyl monosulfide;Butylthiobutane;Di-n-butyl sulfide;Di-n-butyl thioether;Dibutyl thioether;NSC 8460;Thiononane-5;n-Butyl sulfide;n-Dibutyl sulfide; |
| EINECS: | 208-870-5 |
| Density: | 0.838 g/cm3 |
| Melting Point: | ?76 °C(lit.) |
| Boiling Point: | 188.7 °C at 760 mmHg |
| Flash Point: | 76.7 °C |
| Solubility: | Silghtly miscible with water. Miscible with olive oil and almond oil. |
| Appearance: | colourless liquid with a very unpleasant smell |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-24/25 |
| PSA: | 25.30000 |
| LogP: | 3.31980 |
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| Conditions | Yield |
|---|---|
| With methylamine at 60℃; for 10h; | A 100% B n/a |
| Conditions | Yield |
|---|---|
| With N,N-dimethylthioformamide; sulfuric acid In acetone at 30℃; for 3h; | 99% |
| With N,N,N,N,N,N-hexamethylphosphoric triamide; samarium diiodide In tetrahydrofuran at 20℃; for 0.0166667h; | 99% |
| With 2,4-diphenyl-1,3-diselenadiphosphetane-2,4-diselenide In toluene for 6h; Heating; | 99% |
| Conditions | Yield |
|---|---|
| With sodium sulfide; aluminum oxide In toluene at 90℃; for 20h; | 98% |
| With potassium ethyl xanthogenate at 120℃; for 12h; Inert atmosphere; | 95% |
| With hexamethyldisilathiane; sodium methylate In tetrahydrofuran for 2.5h; Ambient temperature; | 87% |
| Conditions | Yield |
|---|---|
| Stage #1: n-butanethiol With tetra-(n-butyl)ammonium iodide; caesium carbonate In N,N-dimethyl-formamide at 20℃; for 1h; Stage #2: 1-bromo-butane In N,N-dimethyl-formamide at 0 - 20℃; for 2h; | 93% |
| In acetonitrile Ambient temperature; electrooxidation, supporting electrolyte Et4NBr; other organohalides, other sulfides; | 86% |
| With 0.3 N Et4Br In acetonitrile electrolysis; other thiols, other halides; | 86% |
- 4217-54-3
9,10-dihydro-10-methylacridine
- 2168-93-6
butyl sulfoxide
A
- 13367-81-2
10-methylacridinium cation
B
- 544-40-1
Dibutyl sulfide
| Conditions | Yield |
|---|---|
| With perchloric acid; water In acetonitrile at 24.9℃; for 20h; Mechanism; Rate constant; Irradiation; other dialkyl sulfoxides; | A 92% B 92% |
| Conditions | Yield |
|---|---|
| With sodium sulfide; aluminum oxide In toluene at 90℃; for 20h; | 89% |
- 109-69-3
n-Butyl chloride
A
- 544-40-1
Dibutyl sulfide
B
- 629-45-8
dibutyl disulfide
C
- 5943-31-7
di-n-butyl trisulfide
| Conditions | Yield |
|---|---|
| With potassium hydroxide; sulfur; hydrazine hydrate In water at 50 - 70℃; for 0.5h; | A 4.5% B 87% C 1.7% |
| With potassium hydroxide; hydrazine hydrate In water at 50 - 70℃; for 0.5h; Product distribution; | |
| With potassium hydroxide; hydrazine hydrate In water at 50 - 70℃; for 0.5h; | A 4.5 % Chromat. B 87.0 % Chromat. C 1.7 % Chromat. |
- 109-79-5
1-butanethiol
- 3807-05-4
bis-phenoxymethyl ether
A
- 544-40-1
Dibutyl sulfide
B
- 629-45-8
dibutyl disulfide
C
- 62609-74-9
bis<(n-butylthio)methyl> ether
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide at 150℃; for 5h; | A n/a B n/a C 85% |
| Conditions | Yield |
|---|---|
| With aluminium trichloride; zinc In water; acetonitrile at 65℃; for 15h; | 84% |
| Stage #1: dibutyl disulfide With aluminium trichloride; zinc In acetonitrile at 65℃; for 2h; Stage #2: butyl para-toluenesulfonate In water; acetonitrile at 65℃; for 15h; | 84% |
- 109-69-3
n-Butyl chloride
- 107-96-0
3-mercaptopropionic acid
A
- 109-79-5
1-butanethiol
B
- 544-40-1
Dibutyl sulfide
C
- 22002-73-9
3-(butylthio)propionic acid
D
- 121118-59-0
butyl 3-(butylthio)propanoate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol at 140℃; for 0.166667h; microwave irradiation; Further byproducts.; | A n/a B n/a C 83% D n/a |
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Chemistry
Molecular Structure of Butyl sulfide (CAS NO.544-40-1):
.gif)
IUPAC Name: 1-Butylsulfanylbutane
Molecular Formula: C8H18S
Molecular Weight: 146.293520 g/mol
EINECS: 208-870-5
Product Categories: sulfide Flavor
Appearance: colourless liquid with a very unpleasant smell
Melting Point: -76 °C(lit.)
Density: 0.838 g/cm3
Flash Point: 76.7 °C
Enthalpy of Vaporization: 40.75 kJ/mol
Boiling Point: 188.7 °C at 760 mmHg
Vapour Pressure: 0.816 mmHg at 25 °C
Solubility: soluble in ether and ethanol
Water Solubility: 39.35 mg/L at 25 °C
Stability: Stable. Combustible. Incompatible with strong oxidizing agents.
Canonical SMILES: CCCCSCCCC
InChI: InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChIKey: HTIRHQRTDBPHNZ-UHFFFAOYSA-N
Uses
Butyl sulfide (CAS NO.544-40-1) is used as a food flavor mainly used in the preparation of onion and garlic classes, floral aroma flavor.
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H MOD | FCTXAV Food and Cosmetics Toxicology. 17 (1979),769. | ||
| 2. | orl-rat LD50:2220 mg/kg | FCTXAV Food and Cosmetics Toxicology. 17 (1979),769. | ||
| 3. | ihl-mus LCLo:1800 mg/m3 | FCTXAV Food and Cosmetics Toxicology. 17 (1979),769. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Safety Information of Butyl sulfide (CAS NO.544-40-1):
Hazard Codes:Xi 
Risk Statements:36/37/38
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:26-36/37/39-24/25
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
24/25:Avoid contact with skin and eyes
RIDADR:2810
WGK Germany:2
RTECS:ER6417000
HazardClass:6.1(b)
PackingGroup:III
F:13
Moderately toxic by ingestion. A skin irritant. When heated to decomposition it emits toxic fumes of SOx.
Specification
Butyl sulfide (CAS NO.544-40-1), its Synonyms are Butane, 1,1'-thiobis- ; Butyl monosulfide ; Butylthiobutane ; Di-n-butylsulfide ; Dibutyl sulfide ; Dibutyl sulphide ; Dibutyl thioether ; Thiononane-5 ; n-Butyl sulfide ; n-Butyl-sulfide ; n-Dibutyl sulfide .