116754-80-4

The Benzenepentadecanoicacid, β-methyl-, with the CAS registry number of 116754-80-4, is also known as 15-Phenyl-β-methylpentadecanoic acid. This chemical's molecular formula is C₂₂H₃₆O₂ and molecular weight is 332.52. What's more, its IUPAC name is 3-Methyl-15-phenylpentadecanoic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzenepentadecanoicacid, β-methyl- are: (1)ACD/LogP: 8.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.58; (4)ACD/LogD (pH 7.4): 5.79; (5)ACD/BCF (pH 5.5): 220575.55; (6)ACD/BCF (pH 7.4): 3552.48; (7)ACD/KOC (pH 5.5): 139495.55; (8)ACD/KOC (pH 7.4): 2246.65; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 102.18 cm³; (15)Molar Volume: 348.3 cm³; (16)Surface Tension: 37.1 dyne/cm; (17)Density: 0.954 g/cm³; (18)Flash Point: 359.6 °C; (19)Enthalpy of Vaporization: 76.3 kJ/mol; (20)Boiling Point: 463 °C at 760 mmHg; (21)Vapour Pressure: 2.26E-09 mmHg at 25 °C.

Preparation: this chemical is prepared by 14-Phenyl-2(RS)-methyltetradecanenitrile by heating. The reaction needs reagent KOH and solvent Ethane-1,2-diol. The reaction time is 6 hours. The yield is about 91 %.

Uses of Benzenepentadecanoicacid, β-methyl-: it is used to produce other chemicals. For example, it is used to produce Methyl 15-phenyl-3(RS)-methylpentadecanoate. This reaction needs solvent Diethyl ether. The reaction time is 12 hours with reaction temperature of 0 °C. The yield is about 95 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CC(C)CCCCCCCCCCCCc1ccccc1
(2) InChI: InChI=1/C22H36O2/c1-20(19-22(23)24)15-11-8-6-4-2-3-5-7-9-12-16-21-17-13-10-14-18-21/h10,13-14,17-18,20H,2-9,11-12,15-16,19H2,1H3,(H,23,24)
(3) InChIKey: GETJXADZUDOMNR-UHFFFAOYAV