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CAS No.: | 14094-11-2 |
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Name: | TERT-BUTYL METHYL SULFOXIDE |
Article Data: | 36 |
Molecular Structure: | |
Formula: | C5H12OS |
Molecular Weight: | 120.216 |
Synonyms: | Sulfoxide,tert-butyl methyl (7CI,8CI);Methyl tert-butyl sulfoxide; |
Density: | 0.997 g/cm3 |
Boiling Point: | 209.894 °C at 760 mmHg |
Flash Point: | 80.742 °C |
Safety: | 24/25 |
PSA: | 36.28000 |
LogP: | 2.02910 |
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The tert-Butyl methylsulfoxide, with the CAS registry number 14094-11-2, is also known as Methyl tert-butyl sulfoxide. This chemical's molecular formula is C5H12OS and molecular weight is 120.21. What's more, its systematic name is 2-Methyl-2-(methylsulfinyl)propane. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides and light. When using it, you must avoid contact with skin and eyes.
Physical properties of tert-Butyl methylsulfoxide are: (1)ACD/LogP: -0.138; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.14; (4)ACD/LogD (pH 7.4): -0.14; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 20.04; (8)ACD/KOC (pH 7.4): 20.04; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 36.28 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 34.042 cm3; (15)Molar Volume: 120.621 cm3; (16)Polarizability: 13.495×10-24cm3; (17)Surface Tension: 36.8 dyne/cm; (18)Density: 0.997 g/cm3; (19)Flash Point: 80.742 °C; (20)Enthalpy of Vaporization: 42.797 kJ/mol; (21)Boiling Point: 209.894 °C at 760 mmHg; (22)Vapour Pressure: 0.3 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(C)C(C)(C)C
(2)Std. InChI: InChI=1S/C5H12OS/c1-5(2,3)7(4)6/h1-4H3
(3)Std. InChIKey: YPRPSRLQZMDWFO-UHFFFAOYSA-N