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5391-94-6

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Basic Information
CAS No.: 5391-94-6
Name: bis(3,5,5-trimethylhexyl) hydrogen phosphite
Molecular Structure:
Molecular Structure of 5391-94-6 (bis(3,5,5-trimethylhexyl) hydrogen phosphite)
Formula: C18H39O3P
Molecular Weight: 334.4742
Synonyms: Bis(3,5,5-trimethylhexyl) hydrogen phosphite;
Boiling Point: 407.4 °C at 760 mmHg
Flash Point: 200.2 °C
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Specification

The Bis(3,5,5-trimethylhexoxy)phosphinous acid, with the CAS registry number 5391-94-6, has the IUPAC name bis(3,5,5-trimethylhexyl) hydrogen phosphite. Its molecular formula is C18H39O3P and its molecular weight is 334.4742.

Other characteristics of the Bis(3,5,5-trimethylhexoxy)phosphinous acid can be summarised as followings: (1)ACD/LogP: 8.99; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 13; (6)Polar Surface Area: 41.28 Å2; (7)Flash Point: 200.2 °C; (8)Enthalpy of Vaporization: 72.34 kJ/mol; (9)Boiling Point: 407.4 °C at 760 mmHg; (10)Vapour Pressure: 8.89E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: O(P(O)OCCC(C)CC(C)(C)C)CCC(CC(C)(C)C)C
2.InChI: InChI=1/C18H39O3P/c1-15(13-17(3,4)5)9-11-20-22(19)21-12-10-16(2)14-18(6,7)8/h15-16,19H,9-14H2,1-8H3
3.InChIKey: MFIIGQHYZVHQND-UHFFFAOYAO