ACETOACETIC ACID HEXYL ESTER

The Butanoic acid, 3-oxo-,hexyl ester, with CAS registry number 13562-84-0, has the systematic name of hexyl 3-oxobutanoate. Besides this, it is also called Acetoacetic acid hexyl ester. And the chemical formula of this chemical is C₁₀H₁₈O₃. What's more, its EINECS is 236-953-6.

Physical properties of Butanoic acid, 3-oxo-,hexyl ester: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.84; (4)ACD/LogD (pH 7.4): 2.84; (5)ACD/BCF (pH 5.5): 85.02; (6)ACD/BCF (pH 7.4): 84.99; (7)ACD/KOC (pH 5.5): 837.08; (8)ACD/KOC (pH 7.4): 836.75; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 50.18 cm³; (15)Molar Volume: 194.2 cm³; (16)Polarizability: 19.89×10^-24cm³; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 0.959 g/cm³; (19)Flash Point: 92.3 °C; (20)Enthalpy of Vaporization: 46.92 kJ/mol; (21)Boiling Point: 232.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0586 mmHg at 25°C.

Preparation: this chemical can be prepared by diketene and hexan-1-ol. This reaction will need reagent sodium hexylate.

When you are using this chemical, please be cautious about it as the following:
The Butanoic acid, 3-oxo-,hexyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: O=C(C)CC(=O)OCCCCCC
(2)InChI: InChI=1/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3
(3)InChIKey: QNZLAXONNWOLJY-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C10H18O3/c1-3-4-5-6-7-13-10(12)8-9(2)11/h3-8H2,1-2H3
(5)Std. InChIKey: QNZLAXONNWOLJY-UHFFFAOYSA-N