4-PENTYLPHENYL 4-PENTYLBENZOATE, 97

The 4-Pentylphenyl 4-pentylbenzoate is an organic compound with the formula C₂₃H₃₀O₂. The IUPAC name of this chemical is (4-pentylphenyl) 4-pentylbenzoate. With the CAS registry number 74305-48-9, it is also named as p-Pentylphenyl p-pentylbenzoate. The product's categories are C12 to C63Organic Electronics and Photonics; Carbonyl Compounds; Esters; LC Mesogen; Liquid Crystals. Besides, it is an intermediates of liquid crystals.

Physical properties about 4-Pentylphenyl 4-pentylbenzoate are: (1)ACD/LogP: 8.76; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.76; (4)ACD/LogD (pH 7.4): 8.76; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1389817.25; (8)ACD/KOC (pH 7.4): 1389817.25; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 26.3Ų; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 104.79 cm³; (14)Molar Volume: 337.5 cm³; (15)Polarizability: 41.54×10^-24cm³; (16)Surface Tension: 37.7 dyne/cm; (17)Density: 1.002 g/cm³; (18)Flash Point: 194.6 °C; (19)Enthalpy of Vaporization: 72.03 kJ/mol; (20)Boiling Point: 459.8 °C at 760 mmHg; (21)Vapour Pressure: 1.23E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)CCCCC)c2ccc(cc2)CCCCC
(2)InChI: InChI=1/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
(3)InChIKey: VWDNHTVWLXZZEK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C23H30O2/c1-3-5-7-9-19-11-15-21(16-12-19)23(24)25-22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
(5)Std. InChIKey: VWDNHTVWLXZZEK-UHFFFAOYSA-N