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3698-94-0

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Basic Information
CAS No.: 3698-94-0
Name: ETHYL N-OCTYL SULPHIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 3698-94-0 (ETHYL N-OCTYL SULPHIDE)
Formula: C10H22S
Molecular Weight: 174.351
Synonyms: Ethyl 1-octyl sulfide;3-Thiaundecane;Sulfide,ethyl octyl (6CI,7CI,8CI);Ethyl octylsulfide;
Density: 0.839 g/cm3
Melting Point: -53.83°C (estimate)
Boiling Point: 228.9 °C at 760 mmHg
Flash Point: 97.3 °C
PSA: 25.30000
LogP: 4.10000
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Specification

The Octane, 1-(ethylthio)-, with the CAS registry number 3698-94-0, is also known as 3-Thiaundecane. This chemical's molecular formula is C10H22S and molecular weight is 174.35. What's more, its systematic name is 1-(ethylsulfanyl)octane. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of Octane, 1-(ethylthio)- are: (1)ACD/LogP: 5.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.14; (4)ACD/BCF (pH 5.5): 4731.05; (5)ACD/KOC (pH 5.5): 14863.73; (6)#Freely Rotating Bonds: 8; (7)Polar Surface Area: 25.3 Å2; (8)Index of Refraction: 1.455; (9)Molar Refractivity: 56.37 cm3; (10)Molar Volume: 207.5 cm3; (11)Polarizability: 22.34×10-24cm3; (12)Surface Tension: 28.7 dyne/cm; (13)Density: 0.839 g/cm3; (14)Flash Point: 97.3 °C; (15)Enthalpy of Vaporization: 44.66 kJ/mol; (16)Boiling Point: 228.9 °C at 760 mmHg; (17)Vapour Pressure: 0.108 mmHg at 25°C.

Preparation: this chemical can be prepared by bromoethane, octane-1-thiol at the temperature of 40 °C. This reaction will need reagent NaOH/Al2O3 and solvent toluene with the reaction time of 20 hours. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: S(CCCCCCCC)CC
(2)InChI: InChI=1S/C10H22S/c1-3-5-6-7-8-9-10-11-4-2/h3-10H2,1-2H3
(3)InChIKey: WAITXWGCJQLPGH-UHFFFAOYSA-N