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CAS No.: | 10220-46-9 |
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Name: | STEARYL THIOGLYCOLATE |
Molecular Structure: | |
Formula: | C20H40O2S |
Molecular Weight: | 344.6 |
Synonyms: | Aceticacid, mercapto-, octadecyl ester (7CI,8CI,9CI);NSC 65478;Octadecylmercaptoacetate;Octadecyl thioglycolate;Stearyl thioglycolate;Thioglycolateoctadecyl ester;Thioglycolic acid octadecyl ester; |
EINECS: | 233-533-4 |
Density: | 0.916 g/cm3 |
Melting Point: | 28 °C |
Boiling Point: | 431.7 °C at 760 mmHg |
Flash Point: | 272.3 °C |
PSA: | 65.10000 |
LogP: | 6.72090 |
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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