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| CAS No.: | 111-88-6 |
|---|---|
| Name: | 1-Mercaptooctane |
| Article Data: | 69 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H18S |
| Molecular Weight: | 146.297 |
| Synonyms: | 1-Mercaptooctane;1-Octyl mercaptan;1-Octylthiol;NSC 151955;NSC 41903;Octyl mercaptan;Octylthiol;n-Octanethiol;n-Octyl mercaptan;n-Octylthiol; |
| EINECS: | 203-918-1 |
| Density: | 0.838 g/cm3 |
| Melting Point: | -49 °C |
| Boiling Point: | 198.972 °C at 760 mmHg |
| Flash Point: | 68.889 °C |
| Solubility: | Not miscible in water. |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 F, N, Xn, Xi
|
| Risk Codes: | 11-67-65-50/53-43-20-36/37/38 |
| Safety: | 7-16-57-45-36/37/39-29-26 |
| Transport Information: | UN 1170 3/PG 2 |
| PSA: | 38.80000 |
| LogP: | 3.27670 |
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Specification
1. Introduction of 1-Octanethiol
The 1-Octanethiol, with the CAS registry number 111-88-6, is also known as 1-Mercaptooctane. It belongs to the product category of Industrial/Fine Chemicals. Its EINECS registry number is 203-918-1. This chemical's molecular formula is C8H18S and molecular weight is 146.29. What's more, its systematic name is called Octane-1-thiol. It should be stored in a cool, dry and well-ventilated place.
2. Properties of 1-Octanethiol
Physical properties about 1-Octanethiol are: (1)ACD/LogP: 4.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.499; (4)ACD/LogD (pH 7.4): 4.498; (5)ACD/BCF (pH 5.5): 1544.862; (6)ACD/BCF (pH 7.4): 1543.783; (7)ACD/KOC (pH 5.5): 6671.204; (8)ACD/KOC (pH 7.4): 6666.543; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 38.8 Å2; (13)Index of Refraction: 1.451; (14)Molar Refractivity: 47.008 cm3; (15)Molar Volume: 174.638 cm3; (16)Surface Tension: 28.158 dyne/cm; (17)Density: 0.838 g/cm3; (18)Flash Point: 68.889 °C; (19)Enthalpy of Vaporization: 41.739 kJ/mol; (20)Boiling Point: 198.972 °C at 760 mmHg; (21)Vapour Pressure: 0.494 mmHg at 25 °C.
3. Structure Descriptors of 1-Octanethiol
(1) SMILES: CCCCCCCCS
(2) InChI: InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
(3) InChIKey: KZCOBXFFBQJQHH-UHFFFAOYSA-N
4. Preparation of 1-Octanethiol
1-Octanethiol can be prepared by 1-Bromo-octane. This reaction needs reagent hydrosulfide exchange resin and solvent methanol at ambient temperature. The reaction time is 6 hours. The yield is 85 %.
5. Use of 1-Octanethiol
1-Octanethiol is used as polymerization regulator, vulcanization regulator and rubber chemicals; (2) it is used to produce other chemicals. For example, it can react with chloromethyl-benzene to get benzyl-octyl sulfide. The reaction occurs with reagent Et3N at ambient temperature 80 °C. The yield is 74 %
6. Other details of 1-Octanethiol
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. What's more, it's flammable and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And you must keep away from sources of ignition. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.