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Name |
1-Methylthio-2-butanone |
EINECS | 237-169-7 |
CAS No. | 13678-58-5 | Density | 0.968 g/cm3 |
PSA | 42.37000 | LogP | 1.32850 |
Solubility | N/A | Melting Point |
N/A |
Formula | C5H10OS | Boiling Point | 161.047 °C at 760 mmHg |
Molecular Weight | 118.2 | Flash Point | 50.468 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Methylthiomethyl ethyl ketone; |
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