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Aluminum,bis[4-(1,1-dimethylethyl)benzoato-kO]hydroxy- (13170-05-3)

Identification
Name:Aluminum,bis[4-(1,1-dimethylethyl)benzoato-kO]hydroxy-
Synonyms:Aluminum,bis(p-tert-butylbenzoato)hydroxy- (8CI); Aluminum,bis[4-(1,1-dimethylethyl)benzoato-O]hydroxy-; Benzoic acid,4-(1,1-dimethylethyl)-, aluminum complex; AL-PTBBA 500; ALPTBB 300; Aluminumhydroxy-di-p-tert-butylbenzoate; Aluminum hydroxybis[4-(tert-butyl)benzoate];Bis(p-tert-butyl benzoate)hydroxyaluminum; Hydroxyaluminumbis(p-tert-butylbenzoate); S 4030; Sandostab 4030; YK; YK (nucleation agent)
CAS:13170-05-3
EINECS: 236-109-7
Molecular Formula: C22H27 Al O5
Molecular Weight: 398.43
InChI: InChI=1/2C11H14O2.Al.H2O/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;;/h2*4-7H,1-3H3,(H,12,13);;1H2
Molecular Structure: (C22H27AlO5) Aluminum,bis(p-tert-butylbenzoato)hydroxy- (8CI); Aluminum,bis[4-(1,1-dimethylethyl)benzoato-O]hydro...
Properties
Flash Point: 134.9°C
Boiling Point: 283.3°C at 760 mmHg
Specification:

The Bis(4-(tert-butyl)benzoato-O)hydroxyaluminium with cas registry number of 13170-05-3, has the systematic name of [(4-tert-butylbenzoyl)oxy-hydroxy-alumanyl] 4-tert-butylbenzoate. And its IUPAC name is bis[(4-tert-butylbenzoyl)oxy]aluminum hydrate.

Physical properties about this chemical are: (1)#H bond acceptors: 5; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 72.83 Å2.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)(C)c1ccc(cc1)C(=O)O[Al](O)OC(=O)c2ccc(cc2)C(C)(C)C;
(2)InChI: InChI=1/2C11H14O2.Al.H2O/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;;/h2*4-7H,1-3H3,(H,12,13);;1H2/q;;+3;/p-3/rC22H27AlO5/c1-21(2,3)17-11-7-15(8-12-17)19(24)27-23(26)28-20(25)16-9-13-18(14-10-16)22(4,5)6/h7-14,26H,1-6H3;
(3)InChIKey: OYFUVZBROQZLCL-HCILMJPTAI;
(4)Std. InChI: InChI=1S/2C11H14O2.Al.H2O/c2*1-11(2,3)9-6-4-8(5-7-9)10(12)13;;/h2*4-7H,1-3H3,(H,12,13);;1H2/q;;+3;/p-3;
(5)Std. InChIKey: OYFUVZBROQZLCL-UHFFFAOYSA-K

Flash Point: 134.9°C
Safety Data
 

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