Benzene,1-methyl-3-[(2-methylpropyl)thio]- supplier

Name
Isobutyl(m-tolyl) sulfide
EINECS
CAS No. 54576-36-2
Density 0.96g/cm³
Solubility
Melting Point
Formula C₁₁H₁₆S
Boiling Point 251.5 °C at 760 mmHg
Molecular Weight 180.3097
Flash Point 104 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Isobutyl(m-tolyl) sulfide
PSA 25.30000
LogP 3.74310

Benzene,1-methyl-3-[(2-methylpropyl)thio]- 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

Product Name

Isobutyl(m-tolyl) sulfide

Benzene,1-methyl-3-[(2-methylpropyl)thio]- Specification

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