2-Ethylhexanol

The CAS registry number of 2-Ethylhexanol is 104-76-7. Its EINECS registry number is 203-234-3. The IUPAC name is 2-ethylhexan-1-ol. In addition, the molecular formula is C₈H₁₈O and the molecular weight is 130.23. It is also called 1-hexanol, 2-ethyl-. What's more, it is a kind of colourless liquid that is nearly insoluble in water but soluble in most organic solvents. And it belongs to the class of Industrial/Fine Chemicals. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant, the fire, water source and heat source

Physical properties about this chemical are: (1)ACD/LogP: 2.82; (2)ACD/LogD (pH 5.5): 2.82; (3)ACD/LogD (pH 7.4): 2.82; (4)ACD/BCF (pH 5.5): 81.41; (5)ACD/BCF (pH 7.4): 81.41; (6)ACD/KOC (pH 5.5): 811.45; (7)ACD/KOC (pH 7.4): 811.45; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.426; (13)Molar Refractivity: 40.6 cm³; (14)Molar Volume: 158.4 cm³; (15)Polarizability: 16.09 ×10^-24cm³; (16)Surface Tension: 28 dyne/cm; (17)Density: 0.821 g/cm³; (18)Flash Point: 77.2 °C; (19)Enthalpy of Vaporization: 48.98 kJ/mol; (20)Boiling Point: 184.6 °C at 760 mmHg; (21)Vapour Pressure: 0.207 mmHg at 25°C.

Preparation of 2-Ethylhexanol: it is produced industrially by the aldol condensation of n-butyraldehyde, followed by hydrogenation of the resulting hydroxyaldehyde. The n-butyraldehyde is made by hydroformylation of propylene, either in a self-contained plant or as the first step in a fully-integrated facility. The equation is as follows:

Uses of 2-Ethylhexanol: It is commonly used as a low volatility solvent. And it is used in the production of plasticizers, defoaming agents, dispersants, antioxidants and oil additives. In addition, it can be used to get 3-bromomethyl-heptane. This reaction will need reagent 48percent aq. HBr, catalyst aliquat 336 and solvent chlorobenzene. The reaction time is 14 hours at reaction temperature of 100 °C. The yield is about 98.8%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating respiratory system. And it is harmful in contact with skin. Moreover, it has risk of serious damage to eyes. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of 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: OCC(CC)CCCC
(2)InChI: InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
(3)InChIKey: YIWUKEYIRIRTPP-UHFFFAOYAU

The toxicity data is as follows: