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54576-36-2

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Basic Information
CAS No.: 54576-36-2
Name: Isobutyl(m-tolyl) sulfide
Molecular Structure:
Molecular Structure of 54576-36-2 (Isobutyl(m-tolyl) sulfide)
Formula: C11H16S
Molecular Weight: 180.3097
Synonyms: Isobutyl(m-tolyl) sulfide
Density: 0.96g/cm3
Boiling Point: 251.5 °C at 760 mmHg
Flash Point: 104 °C
PSA: 25.30000
LogP: 3.74310
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    Benzene,1-methyl-3-[(2-methylpropyl)thio]-

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Specification

The Benzene,1-methyl-3-[(2-methylpropyl)thio]-, with CAS registry number 54576-36-2, has the systematic name of 1-methyl-3-[(2-methylpropyl)sulfanyl]benzene. Besides this, it is also called Isobutyl(m-tolyl) sulfide. And the chemical formula of this chemical is C11H16S.

Physical properties of Benzene,1-methyl-3-[(2-methylpropyl)thio]-: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 1764.48; (6)ACD/BCF (pH 7.4): 1764.48; (7)ACD/KOC (pH 5.5): 7337.11; (8)ACD/KOC (pH 7.4): 7337.11; (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: 1.533; (14)Molar Refractivity: 57.88 cm3; (15)Molar Volume: 186.4 cm3; (16)Polarizability: 22.94×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.96 g/cm3; (19)Flash Point: 104 °C; (20)Enthalpy of Vaporization: 46.91 kJ/mol; (21)Boiling Point: 251.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0323 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(c1cc(ccc1)C)CC(C)C
(2)InChI: InChI=1/C11H16S/c1-9(2)8-12-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3
(3)InChIKey: KRXIEQVZXKGPPE-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H16S/c1-9(2)8-12-11-6-4-5-10(3)7-11/h4-7,9H,8H2,1-3H3
(5)Std. InChIKey: KRXIEQVZXKGPPE-UHFFFAOYSA-N