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Cas Database |
| Name |
1,4-Butanedithiol |
EINECS | 214-728-3 |
| CAS No. | 1191-08-8 | Density | 0.997 g/cm3 |
| PSA | 77.60000 | LogP | 1.62620 |
| Solubility | N/A | Melting Point |
-53.9°C |
| Formula | C4H10S2 | Boiling Point | 196.333 °C at 760 mmHg |
| Molecular Weight | 122.255 | Flash Point | 74.632 °C |
| Transport Information | N/A | Appearance | clear colorless to pale yellow liquid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
1,4-Dimercaptobutane;1,4-Dithiolbutane;NSC 60198;Tetramethylenedithiol; |
Article Data | 27 |
1,4-Butanedithiol Synthetic route
B
- 1191-08-8
1,4-Butanedithiol
| Conditions | Yield |
|---|---|
| With methanol for 12h; Reflux; | A n/a B 90% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; hydrazine hydrate In water at 75℃; for 2h; | A 52% B 18% |
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfide; ethylene glycol unter Einleiten von Schwefelwasserstoff; | |
| With hexamethyldisilathiane; tetrabutyl ammonium fluoride In tetrahydrofuran at -10 - 20℃; | 77 % Chromat. |
| Conditions | Yield |
|---|---|
| With sodium hydrogensulfide; ethanol | |
| With sodium hydroxide In acetone Ambient temperature; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide; water |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In dimethylsulfoxide-d6 Equilibrium constant; other solvents; |
- 505-20-4
1,2-dithiane
- 112453-80-2
benzene-1,2-diethanethiol
A
- 1191-08-8
1,4-Butanedithiol
B
- 128846-12-8
5,6,9,10-Tetrahydro-7,8-dithia-benzocyclooctene
| Conditions | Yield |
|---|---|
| With deuteriated sodium hydroxide; water-d2 In dimethylsulfoxide-d6 Equilibrium constant; Thermodynamic data; ΔG0; |
- 505-20-4
1,2-dithiane
- 603-35-0
triphenylphosphine
A
- 1191-08-8
1,4-Butanedithiol
B
- 791-28-6
Triphenylphosphine oxide
| Conditions | Yield |
|---|---|
| With water In ethanol at 26℃; Rate constant; Kinetics; Thermodynamic data; different temperatures, ΔH(excit.), ΔS(excit.); | |
| With water In ethanol at 26℃; |
| Conditions | Yield |
|---|---|
| With phosphate buffer; lipoamide dehydrogenase; oxidized lipoamide; NAD; egg albumin In methanol; water at 30℃; Equilibrium constant; | |
| With DL-dithiothreitol In d(4)-methanol; water-d2 at 25℃; Equilibrium constant; phosphate buffer(0.5 mM, pH 7.0); |
1,4-Butanedithiol Chemical Properties
IUPAC Name: butane-1,4-dithiol
Empirical Formula: C4H10S2
Molecular Weight: 122.2522g/mol
EINECS: 214-728-3
Structure of 1,4-Butanedithiol (CAS NO.1191-08-8):
Index of Refraction: 1.504
Molar Refractivity: 36.37 cm3
Molar Volume: 122.6 cm3
Polarizability: 14.41×10-24cm3
Surface Tension: 33.4 dyne/cm
Density: 0.996 g/cm3
Flash Point: 74.6 °C
Enthalpy of Vaporization: 41.48 kJ/mol
Boiling Point: 196.3 °C at 760 mmHg
Vapour Pressure: 0.563 mmHg at 25°C
Physical Appearance: clear colorless to pale yellow liquid
Canonical SMILES: C(CCS)CS
InChI: InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2
InChIKey: SMTOKHQOVJRXLK-UHFFFAOYSA-N
1,4-Butanedithiol Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: UN 2810 6.1/PG 3
WGK Germany: 3
F: 13
1,4-Butanedithiol Specification
1,4-Butanedithiol , its cas register number is 1191-08-8. It also can be called 1,4-Dimercaptobutane ; EINECS 214-728-3 ; NSC 60198 ; Tetramethylenedithiol . 1,4-Butanedithiol (CAS NO.1191-08-8) is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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