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| CAS No.: | 31778-15-1 |
|---|---|
| Name: | OCTADECYL 3-MERCAPTOPROPIONATE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C21H42O2S |
| Molecular Weight: | 358.629 |
| Synonyms: | Propionicacid, 3-mercapto-, octadecyl ester (8CI);Octadecyl 3-mercaptopropionate;Octadecyl b-mercaptopropionate;Stearyl3-mercaptopropionate;Stearyl b-mercaptopropionate;b-Mercaptopropionic acid stearyl ester;octadecyl 3-sulfanylpropanoate;propanoic acid, 3-mercapto-, octadecyl ester;Octadecyl 3-sulfanylpropanoate; |
| EINECS: | 250-801-6 |
| Density: | 0.913 g/cm3 |
| Melting Point: | 28 °C |
| Boiling Point: | 443.3 °C at 760 mmHg |
| Flash Point: | 281 °C |
| Solubility: | 10mg/L at 21℃ |
| PSA: | 65.10000 |
| LogP: | 7.11100 |
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Specification
The Propanoic acid,3-mercapto-, octadecyl ester, with the CAS registry number 31778-15-1 and EINECS registry number 250-801-6, has the systematic name of octadecyl 3-sulfanylpropanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C21H42O2S.
The characteristics of Propanoic acid,3-mercapto-, octadecyl ester are as followings: (1)ACD/LogP: 9.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.9; (4)ACD/LogD (pH 7.4): 9.9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5807375.5; (8)ACD/KOC (pH 7.4): 5774155; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 109.01 cm3; (15)Molar Volume: 392.7 cm3; (16)Polarizability: 43.21×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 0.913 g/cm3; (19)Flash Point: 281 °C; (20)Enthalpy of Vaporization: 70.09 kJ/mol; (21)Boiling Point: 443.3 °C at 760 mmHg; (22)Vapour Pressure: 4.69E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CCS
(2)InChI: InChI=1/C21H42O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22)18-20-24/h24H,2-20H2,1H3
(3)InChIKey: UCUPUEARJPTGKU-UHFFFAOYAE