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| CAS No.: | 2690-08-6 |
|---|---|
| Name: | DI-N-OCTYL SULFIDE |
| Molecular Structure: | |
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| Formula: | C16H34S |
| Molecular Weight: | 258.512 |
| Synonyms: | Octylsulfide (6CI,7CI,8CI);1-(1-Octylthio)octane;Bis(1-octyl) sulfide;Di-n-octylsulfide;Di-n-octyl thioether;Dioctyl sulfide;Dioctyl thioether;NSC 65459; |
| EINECS: | 220-259-5 |
| Density: | 0.842 |
| Melting Point: | -1°C |
| Boiling Point: | 332.6 °C at 760 mmHg |
| Flash Point: | 172.2 °C |
| Solubility: | Solubility in water, 0.004678 mg/L @ 25°C (est) |
| Hazard Symbols: |
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| Risk Codes: | R41 |
| Safety: | S26;S39 |
| PSA: | 25.30000 |
| LogP: | 6.44060 |
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Specification
The Dioctyl sulphide with cas registry number of 2690-08-6, belongs to the following product categories: sulfide Flavor. Its systematic name and IUPAC name are the same, which is 1-(octylsulfanyl)octane. Its refractive index is 1.462. Its preparation products is DI-N-OCTYL SULFOXIDE.
Physical properties about this chemical are: (1)ACD/LogP: 8.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.33; (4)ACD/LogD (pH 7.4): 8.33; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 806220.94; (8)ACD/KOC (pH 7.4): 806220.94; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.461; (14)Molar Refractivity: 84.17 cm3; (15)Molar Volume: 306.6 cm3; (16)Polarizability: 33.36×10-24cm3; (17)Surface Tension: 30.2 dyne/cm; (18)Enthalpy of Vaporization: 55.26 kJ/mol; (19)Vapour Pressure: 0.000279 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical has the risk of serious damage to the eyes. When use it, wear eye / face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: S(CCCCCCCC)CCCCCCCC;
(2)InChI: InChI=1/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3;
(3)InChIKey: LOXRGHGHQYWXJK-UHFFFAOYAW;
(4)Std. InChI: InChI=1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3;
(5)Std. InChIKey: LOXRGHGHQYWXJK-UHFFFAOYSA-N