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| CAS No.: | 2885-00-9 |
|---|---|
| Name: | Octadecanethiol |
| Molecular Structure: | |
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|
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| Formula: | C18H38S |
| Molecular Weight: | 286.566 |
| Synonyms: | 1-Mercaptooctadecane;1-Octadecyl mercaptan;NSC 5545;Octadecyl mercaptan;Octadecylthiol;Stearyl mercaptan;n-Octadecanethiol;n-Octadecyl mercaptan; |
| EINECS: | 220-744-1 |
| Density: | 0.847 g/cm3 |
| Melting Point: | 30-33 °C(lit.) |
| Boiling Point: | 360.502 °C at 760 mmHg |
| Flash Point: | 185 °C |
| Solubility: | Insoluble in water |
| Appearance: | white powder with an extremely unpleasant smell |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 7-16-37/39-26-36 |
| Transport Information: | UN 1170 3/PG 2 |
| PSA: | 38.80000 |
| LogP: | 7.17770 |
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Specification
The Octadecanethiol, with the CAS registry number 62590-16-3, is also known as 1-Octadecanethiol. It belongs to the product category of Phenoles and Thiophenoles. Its EINECS registry number is 220-744-1. This chemical's molecular formula is C18H38S and molecular weight is 286.56. Its IUPAC name is called octadecane-1-thiol. The product should be sealed and stored in cool and dry place.
Physical properties of Octadecanethiol: (1)ACD/LogP: 9.59; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.593; (4)ACD/LogD (pH 7.4): 9.593; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3943020.25; (8)ACD/KOC (pH 7.4): 3939878.5; (9)#Freely Rotating Bonds: 17; (10)Index of Refraction: 1.462; (11)Molar Refractivity: 93.337 cm3; (12)Molar Volume: 339.705 cm3; (13)Surface Tension: 30.778 dyne/cm; (14)Density: 0.844 g/cm3; (15)Flash Point: 185 °C; (16)Enthalpy of Vaporization: 58.235 kJ/mol; (17)Boiling Point: 360.502 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.
Preparation of Octadecanethiol: this chemical can be prepared by octadecan-1-ol. This reaction will need reagents trifluoroacetic anhydride, polymer supported thiol and solvent CH2Cl2. The reaction time is 15 min with reaction temperature of 20 °C. The yield is about 85%.
Uses of Octadecanethiol: it can be used to produce dioctadecyldisulfane at temperature of 20 °C. This reaction will need reagents O2, NaOH, cobalt phthalocyaninetetrasulphonamide and solvent H2O with reaction time of 100 min. The yield is about 97%.
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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCCS
(2)InChI: InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3
(3)InChIKey: QJAOYSPHSNGHNC-UHFFFAOYSA-N