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1-Octyl iodide

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Name 1-Octyl iodide EINECS 211-084-5
CAS No. 629-27-6 Density 1.338 g/cm3
Solubility Immiscible with water Melting Point -46 °C
Formula C8H17I Boiling Point 225.3 °C at 760 mmHg
Molecular Weight 240.15 Flash Point 95 °C
Transport Information UN 2810 Appearance clear colourless to amber liquid
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 629-27-6 (1-Octyl iodide) Hazard Symbols IrritantXi
Synonyms

1-Iodo-n-octane;1-Iodooctane;1-Octyl iodide;1-n-Octyl iodide;Octyl iodide;n-Octyl iodide;

 

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

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%.

1-Octyl iodide can be prepared by octan-1-ol

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%.

1-Octyl iodide can be used to produce octane by heating

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.

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