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1-Butanol, 3-methyl-, 4-methylbenzenesulfonate (2431-75-6)

Identification
Name:1-Butanol, 3-methyl-, 4-methylbenzenesulfonate
Synonyms:3-Methylbutyl 4-methylbenzenesulfonate;3-Methyl-1-butyl tosylate;3-Methylbutyltosylate;Isoamyl p-toluenesulfonate;
CAS:2431-75-6
Molecular Formula: C12H18O3S
Molecular Weight: 242.33
InChI: InChI=1/C12H18O3S/c1-10(2)8-9-15-16(13,14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
Molecular Structure: (C12H18O3S) 3-Methylbutyl 4-methylbenzenesulfonate;3-Methyl-1-butyl tosylate;3-Methylbutyltosylate;Isoamyl p-tol...
Properties
Density:1.100
Refractive index:1.503
Specification:

This chemical is called 3-Methylbutyl tosylate, and it can also be named as 1-Butanol, 3-methyl-, 4-methylbenzenesulfonate. With the CAS registry number of 2431-75-6, its systematic name is 3-methylbutyl 4-methylbenzenesulfonate. In addition, the molecular formula of 3-Methylbutyl tosylate is C12H18O3S, and its formula weight is 242.33.

Other characteristics of the 3-Methylbutyl tosylate can be summarised as followings: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 171; (6)ACD/BCF (pH 7.4): 171; (7)ACD/KOC (pH 5.5): 1379; (8)ACD/KOC (pH 7.4): 1379; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 65.062 cm3; (15)Molar Volume: 220.252 cm3; (16)Polarizability: 25.793×10-24cm3; (17)Surface Tension: 36.184 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 161.812 °C; (20)Enthalpy of Vaporization: 56.46 kJ/mol; (21)Boiling Point: 343.944 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)OCCC(C)C
(2)InChI: InChI=1/C12H18O3S/c1-10(2)8-9-15-16(13,14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
(3)InChIKey: PCZZZZSXMTUGGG-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C12H18O3S/c1-10(2)8-9-15-16(13,14)12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
(5)Std. InChIKey: PCZZZZSXMTUGGG-UHFFFAOYSA-N 

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