PALMITIC ACID VINYL ESTER

The CAS register number of Ethenyl hexadecanoate is 693-38-9. It also can be called as Hexadecanoic acid, ethenyl ester. The molecular formula about this chemical is C₁₈H₃₄O₂ and the molecular weight is 282.46.

Physical properties about Ethenyl hexadecanoate are: (1)ACD/LogP: 8.17; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.17; (4)ACD/LogD (pH 7.4): 8.17; (5)ACD/BCF (pH 5.5): 951400.81; (6)ACD/BCF (pH 7.4): 951400.81; (7)ACD/KOC (pH 5.5): 662035.63; (8)ACD/KOC (pH 7.4): 662035.63; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 26.3 Å²; (12)Index of Refraction: 1.448; (13)Molar Refractivity: 86.94 cm³; (14)Molar Volume: 324.2 cm³; (15)Polarizability: 34.46x10^-24cm³; (16)Surface Tension: 30.5 dyne/cm; (17)Density: 0.871 g/cm³; (18)Flash Point: 127 °C; (19)Enthalpy of Vaporization: 59.96 kJ/mol; (20)Boiling Point: 354.6 °C at 760 mmHg; (21)Vapour Pressure: 3.32E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by trimethyl-vinyloxy-silane and palmitoyl fluoride. This reaction needs catalytic agent of Bu₄NF*3H₂O. This reaction will need solvent of tetrahydrofuran. The reaction time is 2 hours with reaction temperature of 0 °C. The yield is about 70%.

Uses of Ethenyl hexadecanoate: it can be used to produce hexadecanoic acid 2-bromo-1-fluoro-ethyl ester. This reaction will need reagents of triethylamine tris(hydrofluoride), N-bromosuccinimide and solvent of CH₂Cl₂. The reaction time is 1 hour with reaction temperature of 0 °C. The yield is about 80%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. If you want to use it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O\C=C)CCCCCCCCCCCCCCC
(2)InChI: InChI=1/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h4H,2-3,5-17H2,1H3
(3)InChIKey: UJRIYYLGNDXVTA-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h4H,2-3,5-17H2,1H3
(5)Std. InChIKey: UJRIYYLGNDXVTA-UHFFFAOYSA-N