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| CAS No.: | 5952-75-0 |
|---|---|
| Name: | 2-methyl-4-(methylsulfanyl)but-1-ene |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C6H12S |
| Molecular Weight: | 116.22 |
| Synonyms: | delta3-Isopentenyl methyl sulfide;2-methyl-4-methylsulfanyl-but-1-ene; |
| Density: | 0.851 g/cm3 |
| Boiling Point: | 143 °C at 760 mmHg |
| Flash Point: | 31.4 °C |
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Specification
The 1-Butene, 2-methyl-4-(methylthio)-, with the CAS registry number 5952-75-0, is also known as delta3-Isopentenyl methyl sulfide. This chemical's molecular formula is C6H12S and molecular weight is 116.22. What's more, its IUPAC name is 2-methyl-4-methylsulfanylbut-1-ene.
Physical properties of 1-Butene, 2-methyl-4-(methylthio)- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 2.69; (5)ACD/BCF (pH 5.5): 65.2; (6)ACD/BCF (pH 7.4): 65.2; (7)ACD/KOC (pH 5.5): 692.25; (8)ACD/KOC (pH 7.4): 692.25; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 37.41 cm3; (15)Molar Volume: 136.4 cm3; (16)Polarizability: 14.83×10-24cm3; (17)Surface Tension: 25.5 dyne/cm; (18)Density: 0.851 g/cm3; (19)Flash Point: 31.4 °C; (20)Enthalpy of Vaporization: 36.45 kJ/mol; (21)Boiling Point: 143 °C at 760 mmHg; (22)Vapour Pressure: 6.82 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=C)CCSC
(2)InChI: InChI=1S/C6H12S/c1-6(2)4-5-7-3/h1,4-5H2,2-3H3
(3)InChIKey: UTEDUYINKYCEKZ-UHFFFAOYSA-N