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| CAS No.: | 59118-78-4 |
|---|---|
| Name: | 2-Mercaptoethyl oleate |
| Molecular Structure: | |
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| Formula: | C20H38O2S |
| Molecular Weight: | 342.57952 |
| Synonyms: | 9-Octadecenoicacid (Z)-, 2-mercaptoethyl ester; |
| EINECS: | 261-609-7 |
| Density: | 0.926 g/cm3 |
| Boiling Point: | 434.3 °C at 760 mmHg |
| Flash Point: | 277.9 °C |
| PSA: | 65.10000 |
| LogP: | 6.49690 |
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Specification
The 2-Mercaptoethyl oleate, with the CAS registry number of 59118-78-4, is also known as 9-Octadecenoicacid (Z)-, 2-mercaptoethyl ester. Its EINECS registry number is 261-609-7. This chemical's molecular formula is C20H38O2S and molecular weight is 342.57952. What's more, its IUPAC name is 2-Sulfanylethyl (Z)-octadec-9-enoate.
Physical properties about 2-Mercaptoethyl oleate are: (1)ACD/LogP: 8.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.85; (4)ACD/LogD (pH 7.4): 8.85; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1559279.75; (8)ACD/KOC (pH 7.4): 1534291.38; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 104.43 cm3; (15)Molar Volume: 369.8 cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 0.926 g/cm3; (18)Flash Point: 277.9 °C; (19)Enthalpy of Vaporization: 69.04 kJ/mol; (20)Boiling Point: 434.3 °C at 760 mmHg; (21)Vapour Pressure: 9.54E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCCS)CCCCCCC\C=C/CCCCCCCC
(2) InChI: InChI=1/C20H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19-23/h9-10,23H,2-8,11-19H2,1H3/b10-9-
(3) InChIKey: WEMJWKKJHSZRQT-KTKRTIGZBI