hex-3-enyl benzoate

The 3-Hexen-1-ol,1-benzoate is an organic compound with the formula C₁₃H₁₆O₂. The IUPAC name of this chemical is [(E)-hex-3-enyl] benzoate. With the CAS registry number 72200-74-9, it is also named as hex-3-enyl benzoate.

Physical properties about 3-Hexen-1-ol,1-benzoate are: (1)ACD/LogP: 4.53; (2)ACD/LogD (pH 5.5): 4.53; (3)ACD/LogD (pH 7.4): 4.53; (4)ACD/BCF (pH 5.5): 1623.53; (5)ACD/BCF (pH 7.4): 1623.53; (6)ACD/KOC (pH 5.5): 6912.66; (7)ACD/KOC (pH 7.4): 6912.66; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.513; (12)Molar Refractivity: 61.24 cm3; (13)Molar Volume: 203.4 cm³; (14)Polarizability: 24.28×10^-24cm³; (15)Surface Tension: 35.9 dyne/cm; (16)Density: 1.003 g/cm³; (17)Flash Point: 124.6 °C; (18)Enthalpy of Vaporization: 53.02 kJ/mol; (19)Boiling Point: 290.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00203 mmHg at 25°C.

Preparation of 3-Hexen-1-ol,1-benzoate: this chemical can be prepared by 1-(4-chloro-phenyl)-2-nitro-propan-1-one. This reaction will need reagents H₂, Et₃N, [2-I-4-(3-CF3-3H-diazirin-3-yl)phenyl]methanol, catalyst Pd/C and solvent methanol. The reaction time is 10 min with reaction temperature of 20 °C. The yield is about 90%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC/C=C/CC)c1ccccc1
(2)InChI: InChI=1/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+
(3)InChIKey: BCOXBEHFBZOJJZ-ONEGZZNKBO
(4)Std. InChI: InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+
(5)Std. InChIKey: BCOXBEHFBZOJJZ-ONEGZZNKSA-N