3-ETHYL-3-HEXANOL

The 3-Hexanol, 3-ethyl-, with the CAS registry number 597-76-2, is also known as 1,1-Diethyl-1-butanol. Its EINECS registry number is 209-908-3. This chemical's molecular formula is C₈H₁₈O and molecular weight is 130.22792. Its IUPAC name is called 3-ethylhexan-3-ol.

Physical properties of 3-Hexanol, 3-ethyl-: (1)ACD/LogP: 2.64; (2)ACD/LogD (pH 5.5): 2.63; (3)ACD/LogD (pH 7.4): 2.63; (4)ACD/BCF (pH 5.5): 59.22; (5)ACD/BCF (pH 7.4): 59.22; (6)ACD/KOC (pH 5.5): 646.15; (7)ACD/KOC (pH 7.4): 646.15; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Index of Refraction: 1.427; (12)Molar Refractivity: 40.61 cm³; (13)Molar Volume: 158.1 cm³; (14)Surface Tension: 27.5 dyne/cm; (15)Density: 0.823 g/cm³; (16)Flash Point: 60.6 °C; (17)Enthalpy of Vaporization: 46.19 kJ/mol; (18)Boiling Point: 160 °C at 760 mmHg; (19)Vapour Pressure: 0.854 mmHg at 25°C.

Preparation of 3-Hexanol, 3-ethyl-: this chemical can be prepared by ethylmagnesium bromide and triisopropoxytitaniumbutyrate. This reaction will need solvent diethyl ether. The reaction temperature is -78 - -20 °C. The yield is about 55%.

When you are using this chemical, please be cautious about it as the following:
This chemical 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC(CC)(CC)O
(2)InChI: InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3
(3)InChIKey: WNDLTOTUHMHNOC-UHFFFAOYSA-N