Acetic acid, 2-cyano-,octyl ester (15666-97-4)

The Octyl cyanoacetate with the CAS number 15666-97-4 is also called Acetic acid, 2-cyano-,octyl ester. The IUPAC name is octyl 2-cyanoacetate. Its molecular formula is C₁₁H₁₉NO₂. This chemical belongs to the following product categories: (1)C10 to C11; (2)Carbonyl Compounds; (3)Esters.

The properties of the Octyl cyanoacetate are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 1.25; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.02; (8)ACD/KOC (pH 7.4): 4.48; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 54.69 cm³; (15)Molar Volume: 206.9 cm³; (16)Polarizability: 21.68×10^-24cm³; (17)Surface Tension: 34.8 dyne/cm; (18)Enthalpy of Vaporization: 56.57 kJ/mol; (19)Vapour Pressure: 0.000258 mmHg at 25°C.

Preparation: This chemical can be prepared by the reaction of cyanoacetic acid and octan-1-ol. This reaction needs reagent TsOH*3H₂O and solvent benzene at heating condition. The yield is 85%.

Uses: This chemical can react with 4-amino-benzaldehyde to prepare 3-(4-amino-phenyl)-2-cyano-acrylic acid octyl ester. This reaction needs reagent piperidine, HOAc and solvent dioxane at heating condition. The yield is 51%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCC(=O)OCCCCCCCC
(2)InChI: InChI=1/C11H19NO2/c1-2-3-4-5-6-7-10-14-11(13)8-9-12/h2-8,10H2,1H3
(3)InChIKey: MBCTWXWDQMXVDF-UHFFFAOYAH