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85702-55-2

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Basic Information
CAS No.: 85702-55-2
Name: dibutylbis[(3,5,5-trimethylhexanoyl)oxy]stannane
Molecular Structure:
Molecular Structure of 85702-55-2 (dibutylbis[(3,5,5-trimethylhexanoyl)oxy]stannane)
Formula: C26H52O4Sn
Molecular Weight: 549.41
Synonyms: Dibutylbis((3,5,5-trimethylhexanoyl)oxy)stannane;(Dibutyl-(3,5,5-trimethylhexanoyloxy)stannyl) 3,5,5-trimethylhexanoate;
EINECS: 288-246-7
Boiling Point: 243.3 °C at 760 mmHg
Flash Point: 109.4 °C
PSA: 80.26000
LogP: 5.25780
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  • Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI)

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    Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI)

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  • Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI)

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    85702-55-2

    Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI)

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Specification

The Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI), with the CAS registry number 85702-55-2, is also known as Dibutylbis((3,5,5-trimethylhexanoyl)oxy)stannane. Its EINECS number is 288-246-7. This chemical's molecular formula is C26H52O4Sn and molecular weight is 549.41. What's more, its IUPAC name is [dibutyl(3,5,5-trimethylhexanoyloxy)stannyl] 3,5,5-trimethylhexanoate. 

Physical properties of Stannane,dibutylbis[(3,5,5-trimethyl-1-oxohexyl)oxy]- (9CI) are: (1)ACD/LogP: 13.15; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.15; (4)ACD/LogD (pH 7.4): 13.15; (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: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 52.6 Å2; (13)Flash Point: 238 °C; (14)Enthalpy of Vaporization: 73.23 kJ/mol; (15)Boiling Point: 469.9 °C at 760 mmHg; (16)Vapour Pressure: 5.31E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCC[Sn](CCCC)(OC(=O)CC(C)CC(C)(C)C)OC(=O)CC(C)CC(C)(C)C
(2)InChI: InChI=1S/2C9H18O2.2C4H9.Sn/c2*1-7(5-8(10)11)6-9(2,3)4;2*1-3-4-2;/h2*7H,5-6H2,1-4H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2
(3)InChIKey: FDPOYLKSLUMJRE-UHFFFAOYSA-L