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3-Methylthio-2-butanone

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Name

3-Methylthio-2-butanone

EINECS 258-576-6
CAS No. 53475-15-3 Density 0.964 g/cm3
PSA 42.37000 LogP 1.32690
Solubility N/A Melting Point N/A
Formula C5H10OS Boiling Point 147.8 °C at 760 mmHg
Molecular Weight 118.2 Flash Point 43.7 °C
Transport Information UN 1224 Appearance liquid
Safety 23-24/25 Risk Codes 10
Molecular Structure Molecular Structure of 53475-15-3 (3-Methylthio-2-butanone) Hazard Symbols N/A
Synonyms

3-(Methylthio)-2-butanone;

 

3-Methylthio-2-butanone 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%.

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

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