dioctyl phosphonate

This chemical is called Phosphonic acid,dioctyl ester, and it can also be named as Octyl phosphonate. With the molecular formula of C₁₆H₃₅O₃P, its EINECS number is 217-315-6. The CAS registry number of this chemical is 1809-14-9, and its systematic name is Dioctyl phosphonate. 

Other characteristics of the Phosphonic acid,dioctyl ester can be summarised as followings: (1)ACD/LogP: 5.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 26908; (6)ACD/BCF (pH 7.4): 26908; (7)ACD/KOC (pH 5.5): 51581; (8)ACD/KOC (pH 7.4): 51581; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 59 Ų; (13)Flash Point: 203.539 °C; (14)Enthalpy of Vaporization: 60.486 kJ/mol; (15)Boiling Point: 381.265 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The Phosphonic acid,dioctyl ester could be obtained by the reactant of octan-1-ol. This reaction needs the reagent of PCl₃, and the solvent of benzene. The yield is 93 %. In addition, this reaction should be taken for 2 hours at the temperature of 20 °C.



Uses of this chemical: The (4-oxo-oxetan-2-ylmethyl)-phosphonic acid dioctyl ester could be obtained by the reactants of Phosphonic acid,dioctyl ester and diketene. This reaction needs the catalyst of bis(4-t-butylcyclohexyl)perdicarbonate. The yield is 55 %. This reaction should be taken for 1 hour at the temperature of 80 °C.



You can still convert the following datas into molecular structure:
1.SMILES: O=P(OCCCCCCCC)OCCCCCCCC
2.InChI: InChI=1/C16H35O3P/c1-3-5-7-9-11-13-15-18-20(17)19-16-14-12-10-8-6-4-2/h20H,3-16H2,1-2H3
3.InChIKey: CYXGBTZYTXLVDN-UHFFFAOYAZ