2-Ethylhexyl nitrate

The 2-Ethylhexyl nitrate, with the CAS registry number 27247-96-7 and EINECS registry number 248-363-6, is also known as nitric acid, 2-ethylhexyl ester. The molecular formula of this chemical is C₈H₁₇NO₃. It belongs to the following product categories: Nitrogen Compounds; Organic Building Blocks; Organic Nitrates/Nitrites.

The physical properties of 2-Ethylhexyl nitrate are as following: (1)ACD/LogP: 4.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 757.7; (6)ACD/BCF (pH 7.4): 757.7; (7)ACD/KOC (pH 5.5): 4006.32; (8)ACD/KOC (pH 7.4): 4006.32; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.433; (14)Molar Refractivity: 46.83 cm³; (15)Molar Volume: 180.1 cm³; (16)Polarizability: 18.56×10^-24cm³; (17)Surface Tension: 31.3 dyne/cm; (18)Density: 0.972 g/cm³; (19)Flash Point: 75.6 °C; (20)Enthalpy of Vaporization: 42.9 kJ/mol; (21)Boiling Point: 210.9 °C at 760 mmHg; (22)Vapour Pressure: 0.272 mmHg at 25°C.

Preparation of 2-Ethylhexyl nitrate: This chemical can be prepared by tert-butyl-(2-ethyl-hexyloxy)-dimethyl-silane. The reaction will need reagent N₂O₅, and the solvent CH₂Cl₂. The reaction time is 18 hours with temperature of -5°C, and the yield is about 35%.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. What's more, heating may cause an explosion, and if contact with combustible material, it may cause fire. Therefore, you had better take the following instructions: Keep away from heat; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; Take off immediately all contaminated clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])OCC(CCCC)CC
(2)InChI: InChI=1/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3
(3)InChIKey: NKRVGWFEFKCZAP-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LDLo	oral	7500mg/kg (7500mg/kg)	BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA"	National Technical Information Service. Vol. OTS0570965,