11-PHENOXYUNDECANOIC ACID

The Undecanoic acid,11-phenoxy-, with the CAS registry number of 7170-44-7, is also known as NSC 408534. It belongs to the product categories of C13 to C42+; Carbonyl Compounds; Carboxylic Acids. Its EINECS registry number is 230-520-5. This chemical's molecular formula is C₁₇H₂₆O₃ and molecular weight is 278.39. What's more, its IUPAC name is 11-Phenoxyundecanoic acid.

Physical properties about the Undecanoic acid,11-phenoxy- are: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.55; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 1083.19; (6)ACD/BCF (pH 7.4): 17.38; (7)ACD/KOC (pH 5.5): 3072.46; (8)ACD/KOC (pH 7.4): 49.29; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 80.82 cm³; (15)Molar Volume: 273.1 cm³; (16)Surface Tension: 39.2 dyne/cm; (17)Density: 1.019 g/cm³; (18)Flash Point: 146.4 °C; (19)Enthalpy of Vaporization: 69.15 kJ/mol; (20)Boiling Point: 404.3 °C at 760 mmHg; (21)Vapour Pressure: 2.91E-07 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of Phenol with 11-Bromo-undecanoic acid. The reaction needs reagent Sodium hydroxide and solvent H₂O. The reaction temperature is 70 °C. The yield is about 84 %.

 

Uses: it is used to produce other chemicals. For example, it is used to produce Hexadecyl-trimethyl-ammonium; 11-phenoxy-undecanoate. This reaction needs solvent Methanol. The reaction time is 24 h. The yield is about 95 %.

 

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCCCOc1ccccc1
(2) InChI: InChI=1/C17H26O3/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)
(3) InChIKey: FRSQLPPSRJNREN-UHFFFAOYAH