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68133-13-1

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Basic Information
CAS No.: 68133-13-1
Name: diisooctyl 4-octylphenyl phosphite
Molecular Structure:
Molecular Structure of 68133-13-1 (diisooctyl 4-octylphenyl phosphite)
Formula: C30H55O3P
Molecular Weight: 494.729661
Synonyms: Diisooctyl 4-octylphenyl phosphite;Diisooctyl p-octylphenyl phosphite;p-Octylphenyl diisooctyl phosphite;
EINECS: 268-665-1
Density: 0.95 g/cm3
Boiling Point: 550.9 °C at 760 mmHg
Flash Point: 299.9 °C
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Specification

The Phosphorous acid,diisooctyl 4-octylphenyl ester, with CAS registry number of 68133-13-1, is also known as p-Octylphenyl diisooctyl phosphite. Its IUPAC name is 1-[bis(6-methylheptoxy)phosphoryl]-4-octylbenzene. The chemical formula of Phosphorous acid,diisooctyl 4-octylphenyl ester is C30H55O3P, and its molecular weight is 494.729661 g/mol.

Physical properties about this chemical are: (1) ACD/LogP: 12.20; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 12.2; (4) ACD/LogD (pH 7.4): 12.2; (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: 3; (10) # H bond donors: 0; (11) # Freely Rotating Bonds: 22; (12) Polar Surface Area: 45.34 Å2; (13) Index of Refraction: 1.481; (14) Molar Refractivity: 148.05 cm3; (15)Molar Volume: 519.3 cm3; (16) Polarizability: 58.69×1024 cm3; (17) Surface Tension: 35.9 dyne/cm; (18) Density: 0.95 g/cm3; (19) Flash Point: 299.9 °C; (20) Enthalpy of Vaporization: 80 kJ/mol; (21) Boiling Point: 550.9 °C at 760 mmHg; (22) Vapour Pressure: 1.28E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(OCCCCCC(C)C)(OCCCCCC(C)C)c1ccc(cc1)CCCCCCCC;
(2)InChI: InChI=1/C30H55O3P/c1-6-7-8-9-10-15-20-29-21-23-30(24-22-29)34(31,32-25-16-11-13-18-27(2)3)33-26-17-12-14-19-28(4)5/h21-24,27-28H,6-20,25-26H2,1-5H3;
(3)InChIKey: HPLQLQQLRLADHV-UHFFFAOYAX