2-IODOOCTANE

Reported in EPA TSCA Inventory.

The 1-Octyl iodide, also known as 1-Jodoktan, is an organic compound with the formula C₈H₁₇I. It belongs to the product category of Iodine Compounds. Its EINECS registry number is 211-084-5. With the CAS registry number 629-27-6, its IUPAC name is 1-Iodooctane. In addition, this chemical is a clear colourless to amber liquid.

Physical properties of 1-Octyl iodide: (1)ACD/LogP: 5.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.22; (4)ACD/LogD (pH 7.4): 5.22; (5)ACD/BCF (pH 5.5): 5424.87; (6)ACD/BCF (pH 7.4): 5424.87; (7)ACD/KOC (pH 5.5): 16393.37; (8)ACD/KOC (pH 7.4): 16393.37; (9)#Freely Rotating Bonds: 6; (10)Index of Refraction: 1.492; (11)Molar Refractivity: 52.08 cm³; (12)Molar Volume: 179.4 cm³; (13)Surface Tension: 31.3 dyne/cm; (14)Density: 1.338 g/cm³; (15)Flash Point: 95 °C; (16)Enthalpy of Vaporization: 44.3 kJ/mol; (17)Boiling Point: 225.3 °C at 760 mmHg; (18)Vapour Pressure: 0.13 mmHg at 25°C.

Preparation of 1-Octyl iodide: this chemical can be prepared by octan-1-ol. This reaction will need reagents 1-n-butyl-3-methylimidazolium iodide and CH₃SO₃H. The reaction time is 24 hours with reaction temperature of 20 °C. The yield is about 70%.

Uses of 1-Octyl iodide: it can be used to produce octane by heating. This reaction will need reagent triethylsilane, di-t-butyl-hyponitrite, catalyst t-dodecanethiol and solvent hexane with reaction time of 1 hour. The yield is about 91%.

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.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCI
(2)InChI: InChI=1S/C8H17I/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
(3)InChIKey: UWLHSHAHTBJTBA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1416mg/kg (1416mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 95, 1982.
rat	LD50	intraperitoneal	1982mg/kg (1982mg/kg)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 95, 1982.