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52319-06-9

Basic Information
CAS No.: 52319-06-9
Name: METHYL DODECYLBENZENE SULFONATE
Molecular Structure:
Molecular Structure of 52319-06-9 (METHYL DODECYLBENZENE SULFONATE)
Formula: C19H32O3S
Molecular Weight: 340.5206
Synonyms: Methyldodecylbenzenesulfonate;
EINECS: 257-847-6
Density: 1.015 g/cm3
Boiling Point: 446.8 °C at 760 mmHg
Flash Point: 224 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26
PSA: 51.75000
LogP: 6.18710
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  • 52319-06-9  CAS NO.52319-06-9

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Specification

The CAS registry number of Benzenesulfonic acid,dodecyl-, methyl ester (9CI) is 52319-06-9. This chemical is also named as Methyl dodecylbenzenesulphonate. Its EINECS registry number is 257-847-6. In addition, its molecular formula is C19H32O3S and molecular weight is 340.52. Its systematic name and IUPAC name are the same which is called methyl 2-dodecylbenzenesulfonate.

Physical properties about Benzenesulfonic acid,dodecyl-, methyl ester (9CI) are: (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)Index of Refraction: 1.493; (13)Molar Refractivity: 97.5 cm3; (14)Molar Volume: 335.4 cm3; (15)Surface Tension: 36.1 dyne/cm; (16)Density: 1.015 g/cm3; (17)Flash Point: 224 °C; (18)Enthalpy of Vaporization: 67.79 kJ/mol; (19)Boiling Point: 446.8 °C at 760 mmHg.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC)c1ccccc1CCCCCCCCCCCC
(2)InChI: InChI=1/C19H32O3S/c1-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22-2/h13-14,16-17H,3-12,15H2,1-2H3
(3)InChIKey: AIXYHMWIAPSTQG-UHFFFAOYAL