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| CAS No.: | 15394-33-9 |
|---|---|
| Name: | 2,7-DITHIAOCTANE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C6H14S2 |
| Molecular Weight: | 150.309 |
| Synonyms: | 1,4-Bis(methylthio)butane;2,7-Dithiaoctane;NSC 60711; |
| Density: | 0.966 g/cm3 |
| Boiling Point: | 209.9 °C at 760 mmHg |
| Flash Point: | 75.3 °C |
| PSA: | 50.60000 |
| LogP: | 2.49260 |
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Specification
The Butane, 1, 4-bis(methylthio)-, with the CAS registry number of 15394-33-9, is also known as 2,7-Dithiaoctane. This chemical's molecular formula is C6H14S2 and molecular weight is 150.31. What's more, its IUPAC name is 1, 4-Bis(methylsulfanyl)butane.
Physical properties about Butane, 1, 4-bis(methylthio)- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 0; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 50.6 Å2; (7)Index of Refraction: 1.501; (8)Molar Refractivity: 45.84 cm3; (9)Molar Volume: 155.5 cm3; (10)Surface Tension: 32.8 dyne/cm; (11)Density: 0.966 g/cm3; (12)Flash Point: 75.3 °C; (13)Enthalpy of Vaporization: 42.79 kJ/mol; (14)Boiling Point: 209.9 °C at 760 mmHg; (15)Vapour Pressure: 0.287 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 1, 4-Dibromo-butane with Methylisothiouronium sulfate by heating. The reaction needs reagent KOH and solvent Methanol. The reaction time is 2 hours. The yield is about 86 %.
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Uses of Butane, 1, 4-bis(methylthio)-: it is used to produce other chemicals. For example, it is used to produce 1-Methanesulfinyl-4-methylsulfanyl-butane. This reaction needs reagents Trifluoromethanesulfonic anhydride and aq. NaHCO3. Meanwhile, it needs solvent CH2Cl2. The reaction time is 2 hours with reaction temperature of -40--20 °C. The yield is about 85 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: S(C)CCCCSC
(2) InChI: InChI=1/C6H14S2/c1-7-5-3-4-6-8-2/h3-6H2,1-2H3
(3) InChIKey: JTFIKVWEZAEFMN-UHFFFAOYAM