Benzyl Hexanoate

The CAS register number of Benzyl Hexanoate is 6938-45-0. It also can be called as Benzyl caproate and the IUPAC name about this chemical is benzyl hexanoate. The molecular formula about this chemical is C₁₃H₁₈O₂ and the molecular weight is 206.28.

Physical properties about Benzyl Hexanoate are: (1)ACD/LogP: 4.05; (2)ACD/LogD (pH 5.5): 4.05; (3)ACD/LogD (pH 7.4): 4.05; (4)ACD/BCF (pH 5.5): 710.1; (5)ACD/BCF (pH 7.4): 710.1; (6)ACD/KOC (pH 5.5): 3824.51; (7)ACD/KOC (pH 7.4): 3824.51; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.495; (12)Molar Refractivity: 60.74 cm³; (13)Molar Volume: 208.2 cm³; (14)Polarizability: 24.07x10^-24cm³; (15)Surface Tension: 35.2 dyne/cm; (16)Enthalpy of Vaporization: 51.64 kJ/mol; (17)Boiling Point: 277.8 °C at 760 mmHg; (18)Vapour Pressure: 0.00442 mmHg at 25°C.

Preparation: this chemical can be prepared by hexanoic acid and phenylmethanol at ambient temperature. This reaction will need reagent 2-chloro-1,3,5-trinitrobenzene, pyridine and solvent CH₂Cl₂. The reaction time is 15 hour(s). The yield is about 88%.

Uses ofBenzyl Hexanoate: it can be used to produce (1-pentyl-vinyloxymethyl)-benzene at temperature of -40 °C. This reaction will need reagent pyridine and solvent toluene, tetrahydrofuran with reaction time of 1 hours. The yield is about 47%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)CCCCC
(2)InChI: InChI=1/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
(3)InChIKey: HRSXWUSONDBHSP-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C13H18O2/c1-2-3-5-10-13(14)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3
(5)Std. InChIKey: HRSXWUSONDBHSP-UHFFFAOYSA-N