METHYL 15-PHENYLPENTADECANOATE

The Benzenepentadecanoicacid, methyl ester, with CAS registry number 88336-99-6, has the systematic name of methyl 15-phenylpentadecanoate. Besides this, it is also called 15-Phenyl-pentadecanecarboxylic acid methyl ester. And the chemical formula of this chemical is C₂₂H₃₆O₂.

Physical properties of Benzenepentadecanoicacid, methyl ester: (1)ACD/LogP: 8.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.48; (4)ACD/LogD (pH 7.4): 8.48; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 972719.25; (8)ACD/KOC (pH 7.4): 972719.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 102.43 cm³; (15)Molar Volume: 356.8 cm³; (16)Polarizability: 40.6×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.931 g/cm³; (19)Flash Point: 105.7 °C; (20)Enthalpy of Vaporization: 67.23 kJ/mol; (21)Boiling Point: 418.7 °C at 760 mmHg; (22)Vapour Pressure: 3.2E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by diazomethane and 15-phenyl-pentadecanoic acid. This reaction will need solvent diethyl ether. The reaction time is 12 hour(s) with reaction temperature of 0 ℃. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCCCCCCCc1ccccc1
(2)InChI: InChI=1/C22H36O2/c1-24-22(23)20-16-11-9-7-5-3-2-4-6-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19H,2-11,13,16-17,20H2,1H3
(3)InChIKey: ABOXOJMJRBLUDL-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C22H36O2/c1-24-22(23)20-16-11-9-7-5-3-2-4-6-8-10-13-17-21-18-14-12-15-19-21/h12,14-15,18-19H,2-11,13,16-17,20H2,1H3
(5)Std. InChIKey: ABOXOJMJRBLUDL-UHFFFAOYSA-N