Methyl hexadecanoate

The Hexadecanoic acid,methyl ester, with the CAS registry number 112-39-0 and EINECS registry number 203-966-3, has the systematic name of methyl hexadecanoate. It is a kind of clear colorless liquid or low melting solid, and belongs to the following product categories: Fatty & Aliphatic Acids, Esters, Alcohols & Derivatives; Analytical Chemistry; Fatty Acid Methyl Esters (GC Standard); Standard Materials for GC. And the molecular formula of the chemical is C₁₇H₃₄O₂. What's more while dealing with this chemical, you should not breathe dust and then try to avoid contact with skin and eyes.

The characteristics of Hexadecanoic acid,methyl ester are as followings: (1)ACD/LogP: 7.62; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.62; (4)ACD/LogD (pH 7.4): 7.62; (5)ACD/BCF (pH 5.5): 361476.59; (6)ACD/BCF (pH 7.4): 361476.59; (7)ACD/KOC (pH 5.5): 331166.75; (8)ACD/KOC (pH 7.4): 331166.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 82.58 cm³; (15)Molar Volume: 312.6 cm³; (16)Polarizability: 32.73×10^-24cm³; (17)Surface Tension: 30.2 dyne/cm; (18)Density: 0.865 g/cm³; (19)Flash Point: 152.8 °C; (20)Enthalpy of Vaporization: 57.49 kJ/mol; (21)Boiling Point: 332.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000149 mmHg at 25°C.

Preparation of Hexadecanoic acid,methyl ester: This chemical can be prepared by hexadecanoic acid and methanol. The reaction will need reagent bromine. The reaction time is 4 hours with ambient temperature, and the yield is about 95%. 

Uses of Hexadecanoic acid,methyl ester: It can react with propan-1-ol to produce palmitic acid propyl ester. This reaction will need reagent (CH₃)₃SiCl. The reaction time is 6 hours with temperature of 25°C, and the yield is about 95%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
(3)InChIKey: FLIACVVOZYBSBS-UHFFFAOYAK