N-UNDECYL ETHER

The Undecane,1-(undecyloxy)- is an organic compound with the formula C₂₂H₄₆O. The IUPAC name of this chemical is 1-undecoxyundecane. With the CAS registry number 43146-97-0, it is also named as Diundecyl ether. Besides, it should be stored in a closed cool and dry place.

Physical properties about Undecane,1-(undecyloxy)- are: (1)ACD/LogP: 10.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.55; (4)ACD/LogD (pH 7.4): 10.55; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 20; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.443; (13)Molar Refractivity: 105.71 cm³; (14)Molar Volume: 398 cm³; (15)Polarizability: 41.9×10^-24cm³; (16)Surface Tension: 29.4 dyne/cm; (17)Density: 0.82 g/cm³; (18)Flash Point: 157.4 °C; (19)Enthalpy of Vaporization: 60.34 kJ/mol; (20)Boiling Point: 379.9 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-05 mmHg at 25°C.

Preparation of Undecane,1-(undecyloxy)-: this chemical can be prepared by acetic acid anhydride and 1-methoxymethoxy-undecane. This reaction is a kind of Substitution. This reaction will need reagent FeCl₃ and solvent CH₂Cl₂. The reaction time is 4.5 hours with reaction temperature of 20 °C. The yield is about 89%.

Uses of Undecane,1-(undecyloxy)-: it can be used to produce undecanoic acid and n-Undecansaeureundecylester at temperature of 5 - 20 °C. This reaction is a kind of Oxidation. It will need reagents NaBrO₃, NaHSO₃ and solvent H₂O with reaction time of 16.25 hours. The yield is about 78%.

You can still convert the following datas into molecular structure:
(1)SMILES: O(CCCCCCCCCCC)CCCCCCCCCCC
(2)InChI: InChI=1/C22H46O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
(3)InChIKey: TXYKVMGAIGVXFY-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C22H46O/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
(5)Std. InChIKey: TXYKVMGAIGVXFY-UHFFFAOYSA-N