2-Pentadecanone

The 2-Pentadecanone is an organic compound with the formula C₁₅H₃₀O. The IUPAC name of this chemical is pentadecan-2-one. With the CAS registry number 2345-28-0, it is also named as Methyl n-tridecyl ketone. Besides, it should be stored in a cool, dry place. When you are using it, do not breathe dust and avoid contact with skin and eyes.

Physical properties about 2-Pentadecanone are: (1)ACD/LogP: 6.22; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.22; (4)ACD/LogD (pH 7.4): 6.22; (5)ACD/BCF (pH 5.5): 31358.31; (6)ACD/BCF (pH 7.4): 31358.31; (7)ACD/KOC (pH 5.5): 57553.69; (8)ACD/KOC (pH 7.4): 57553.69; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 17.07 Å²; (12)Index of Refraction: 1.436; (13)Molar Refractivity: 71.57 cm³; (14)Molar Volume: 273.2 cm³; (15)Polarizability: 28.37×10^-24cm³; (16)Surface Tension: 28.9 dyne/cm; (17)Density: 0.828 g/cm³; (18)Flash Point: 83.9 °C; (19)Enthalpy of Vaporization: 51.16 kJ/mol; (20)Boiling Point: 293.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00304 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-dodecyl-acetoacetic acid ethyl ester. This reaction will need reagent sodio-propane-1,2-diol, propane-1,2-diol. The reaction time is 30 min with reaction temperature of 80 - 85 °C. The yield is about 95%.

Uses of 2-Pentadecanone: it can be used to produce sodium 1-ethoxycarbonyl-3-oxo hexadecenolate at temperature of 60 °C. It will need reagent metallic sodium and solvent ethanol with reaction time of 5 hours. The yield is about 68%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)CCCCCCCCCCCCC
(2)InChI: InChI=1/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
(3)InChIKey: CJPNOLIZCWDHJK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C15H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H2,1-2H3
(5)Std. InChIKey: CJPNOLIZCWDHJK-UHFFFAOYSA-N