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Acetic acid,2-mercapto-, octadecyl ester

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Name

Acetic acid,2-mercapto-, octadecyl ester

EINECS 233-533-4
CAS No. 10220-46-9 Density 0.916 g/cm3
PSA 65.10000 LogP 6.72090
Solubility N/A Melting Point 28 °C
Formula C20H40O2S Boiling Point 431.7 °C at 760 mmHg
Molecular Weight 344.6 Flash Point 272.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 10220-46-9 (STEARYL THIOGLYCOLATE) Hazard Symbols N/A
Synonyms

Aceticacid, mercapto-, octadecyl ester (7CI,8CI,9CI);NSC 65478;Octadecylmercaptoacetate;Octadecyl thioglycolate;Stearyl thioglycolate;Thioglycolateoctadecyl ester;Thioglycolic acid octadecyl ester;

 

Acetic acid,2-mercapto-, octadecyl ester Specification

The IUPAC name of Acetic acid,2-mercapto-, octadecyl ester is octadecyl 2-sulfanylacetate. With the CAS registry number 10220-46-9, it is also named as Stearyl thioglycolate. The product should be stored in sealed, cool and dry place. In addition, its molecular formula is C20H40O2S and its molecular weight is 344.6.

The other characteristics of Acetic acid,2-mercapto-, octadecyl ester can be summarized as: (1)EINECS: 233-533-4; (2)ACD/LogP: 9.69; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 9.68; (5)ACD/LogD (pH 7.4): 9.62; (6)ACD/BCF (pH 5.5): 1000000; (7)ACD/BCF (pH 7.4): 1000000; (8)ACD/KOC (pH 5.5): 4412011.5; (9)ACD/KOC (pH 7.4): 3816343; (10)#H bond acceptors: 2; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 20; (13)Polar Surface Area: 51.6 Å2; (14)Index of Refraction: 1.466; (15)Molar Refractivity: 104.37 cm3; (16)Molar Volume: 376.2 cm3; (17)Polarizability: 41.37×10-24cm3; (18)Surface Tension: 33.4 dyne/cm; (19)Density: 0.916 g/cm3; (20)Flash Point: 272.3 °C; (21)Enthalpy of Vaporization: 68.73 kJ/mol; (22)Boiling Point: 431.7 °C at 760 mmHg; (23)Vapour Pressure: 1.18E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CS
(2)InChI: InChI=1/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3
(3)InChIKey: JQTFPHLEQLLQOT-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C20H40O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h23H,2-19H2,1H3
(5)Std. InChIKey: JQTFPHLEQLLQOT-UHFFFAOYSA-N

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