Name: 1-(Methylthio)-2-butanone
SKU: 13678-58-5

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Basic Information

Molecular Structure:
CAS No.:	13678-58-5
Name:	1-(Methylthio)-2-butanone

Formula:	C₅H₁₀OS
Molecular Weight:	118.2
Synonyms:	Methylthiomethyl ethyl ketone;
EINECS:	237-169-7
Density:	0.968 g/cm³
Boiling Point:	161.047 °C at 760 mmHg
Flash Point:	50.468 °C
PSA:	42.37000
LogP:	1.32850

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Specification

The 1-Methylthio-2-butanone with the CAS number 13678-58-5 is also called 2-Butanone,1-(methylthio)-. Both the systematic name and IUPAC name is 1-methylsulfanylbutan-2-one. Its molecular formula is C₅H₁₀OS. The EINECS registry number is 237-169-7. The product category is sulfide Flavor.

The properties of the chemical are: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 3.51; (7)ACD/KOC (pH 5.5): 85.43; (8)ACD/KOC (pH 7.4): 85.43; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.456; (14)Molar Refractivity: 33.23 cm³; (15)Molar Volume: 122.1 cm³; (16)Polarizability: 13.17×10^-24cm³; (17)Surface Tension: 30.3 dyne/cm; (18)Enthalpy of Vaporization: 39.76 kJ/mol; (19)Vapour Pressure: 2.32 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of methylsulfanyl-acetyl chloride and dichloro-ethyl-aluminium. This reaction needs solvent CH₂Cl₂ and hexanee at temperature of -20°C. The reaction time is 2.0 hours. The yield is 71%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(CC)CSC
(2)InChI: InChI=1/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3
(3)InChIKey: GOAGGJDTOMPTSA-UHFFFAOYAG