4-Pentylphenyl 4-methylbenzoate

The Benzoic acid,4-methyl-, 4-pentylphenyl ester, with the CAS registry number 50649-59-7 and EINECS registry number 256-683-2, has the systematic name of 4-pentylphenyl 4-methylbenzoate. It is often used as the intermediates of liquid crystals. And the molecular formula of this chemical is C₁₉H₂₂O₂.

The physical properties of Benzoic acid,4-methyl-, 4-pentylphenyl ester are as following: (1)ACD/LogP: 6.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.64; (4)ACD/LogD (pH 7.4): 6.64; (5)ACD/BCF (pH 5.5): 65015.86; (6)ACD/BCF (pH 7.4): 65015.86; (7)ACD/KOC (pH 5.5): 96992.94; (8)ACD/KOC (pH 7.4): 96992.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 26.3 Ų; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 86.17 cm³; (15)Molar Volume: 271.4 cm³; (16)Polarizability: 34.16×10^-24cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.04 g/cm³; (19)Flash Point: 172.6 °C; (20)Enthalpy of Vaporization: 66.14 kJ/mol; (21)Boiling Point: 409.3 °C at 760 mmHg; (22)Vapour Pressure: 6.59E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is very toxic to aquatic organisms, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: This material and its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions / safety data sheets.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)CCCCC)c2ccc(cc2)C
(2)InChI: InChI=1/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
(3)InChIKey: OFNFLSYTTLXGBM-UHFFFAOYAO