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| CAS No.: | 10157-76-3 |
|---|---|
| Name: | Dodecyl 4-methylbenzenesulfonate |
| Molecular Structure: | |
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| Formula: | C19H32O3S |
| Molecular Weight: | 340.527 |
| Synonyms: | Dodecylalcohol, p-toluenesulfonate (6CI);p-Toluenesulfonic acid, dodecyl ester(7CI,8CI);1-Dodecyl p-tosylate;4-Methylbenzenesulfonic acid dodecyl ester;Dodecyl p-toluenesulfonate;Dodecyl tosylate;Lauryl tosylate;n-Dodecylp-toluenesulfonate;n-Dodecyl tosylate; |
| Density: | 1.015 g/cm3 |
| Melting Point: | 28.5-31.5 °C |
| Boiling Point: | 446.4 °C at 760 mmHg |
| Flash Point: | 223.8 °C |
| Appearance: | Liquid. |
| Safety: | 24/25 |
| PSA: | 51.75000 |
| LogP: | 6.70200 |
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Specification
The Dodecyl 4-methylbenzenesulfonate, with the CAS registry number 10157-76-3, is also called Dodecyl p-toluenesulfonate. It is a kind of white low melting crystals, and should be stored at dry and cool environment. And the molecular formula of the chemical is C19H32O3S. What's more, while dealing with this chemical, you should avoid contact with skin and eyes.
The characteristics of Dodecyl 4-methylbenzenesulfonate are as followings: (1)ACD/LogP: 7.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.14; (4)ACD/LogD (pH 7.4): 7.14; (5)ACD/BCF (pH 5.5): 158087.95; (6)ACD/BCF (pH 7.4): 158087.95; (7)ACD/KOC (pH 5.5): 183209.72; (8)ACD/KOC (pH 7.4): 183209.72; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 51.75 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 97.5 cm3; (15)Molar Volume: 335.4 cm3; (16)Polarizability: 38.65×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.015 g/cm3; (19)Flash Point: 223.8 °C; (20)Enthalpy of Vaporization: 67.75 kJ/mol; (21)Boiling Point: 446.4 °C at 760 mmHg; (22)Vapour Pressure: 9.59E-08 mmHg at 25°C.
Synthesis method: It can be prepared by 4-Methylbenzenesulfonyl and 1-Dodecanol in the menstruum pyridine. The reaction temperature should be below 20°C, and the yield is 88-90%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(OCCCCCCCCCCCC)c1ccc(cc1)C
(2)InChI: InChI=1/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-17-22-23(20,21)19-15-13-18(2)14-16-19/h13-16H,3-12,17H2,1-2H3
(3)InChIKey: QHKNLARMWXIVSM-UHFFFAOYAX