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| CAS No.: | 53475-15-3 |
|---|---|
| Name: | 3-Methylthio-2-butanone |
| Molecular Structure: | |
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| Formula: | C5H10OS |
| Molecular Weight: | 118.2 |
| Synonyms: | 3-(Methylthio)-2-butanone; |
| EINECS: | 258-576-6 |
| Density: | 0.964 g/cm3 |
| Boiling Point: | 147.8 °C at 760 mmHg |
| Flash Point: | 43.7 °C |
| Appearance: | liquid |
| Risk Codes: | 10 |
| Safety: | 23-24/25 |
| Transport Information: | UN 1224 |
| PSA: | 42.37000 |
| LogP: | 1.32690 |
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Specification
The 2-Butanone,3-(methylthio)-, with CAS registry number 53475-15-3, belongs to the following product category: Acetylgroup. It has the systematic name of 3-(methylsulfanyl)butan-2-one. This chemical is a kind of clear yellow to light greenish liquid. This chemical is flammable. When use it, do not breathe vapour and avoid contact with skin and eyes. What's more, its EINECS is 258-576-6.
Physical properties of 2-Butanone,3-(methylthio)-: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.54; (6)ACD/BCF (pH 7.4): 2.54; (7)ACD/KOC (pH 5.5): 67.85; (8)ACD/KOC (pH 7.4): 67.85; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 33.19 cm3; (15)Molar Volume: 122.5 cm3; (16)Polarizability: 13.16×10-24cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.964 g/cm3; (19)Flash Point: 43.7 °C; (20)Enthalpy of Vaporization: 38.47 kJ/mol; (21)Boiling Point: 147.8 °C at 760 mmHg; (22)Vapour Pressure: 4.36 mmHg at 25°C.
Uses of 2-Butanone,3-(methylthio)-: it can be used to produce 5-benzyloxy-4-hydroxy-3-methylsulfanyl-hexan-2-one. This reaction will need reagent lithium di-isopropylamide and solvent tetrahydrofuran. The yield is about 70%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)C(SC)C
(2)InChI: InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
(3)InChIKey: HFVLNCDRAMUMCC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3
(5)Std. InChIKey: HFVLNCDRAMUMCC-UHFFFAOYSA-N