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Antioxidant 1098
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Name

Antioxidant 1098

 EINECS 245-442-7
CAS No. 23128-74-7 Density 1.021g/cm3
PSA 98.66000 LogP 9.42780
Solubility Soluble in methanol and chloroform, slightly soluble in toluene, almost insoluble in water Melting Point 156-161 °C
Formula C40H64N2O4 Boiling Point 740.109 °C at 760 mmHg
Molecular Weight 636.959 Flash Point 401.404 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 23128-74-7 (3,3'-Bis(3,5-di-tert-butyl-4-hydroxyphenyl)-N,N'-hexamethylenedipropionamide) Hazard Symbols N/A
Synonyms

Hydrocinnamamide,N,N'-hexamethylenebis[3,5-di-tert-butyl-4-hydroxy- (8CI);1,6-Bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamido)hexane;1,6-Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamido]hexane;Irganox 1098;Lowinox HD 98;N,N-Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl]hexamethylenediamine;N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamamide);N,N'-Hexamethylenebis(3,5-di-tert-butyl-4-hydroxyhydrocinnamide);N,N'-Hexamethylenebis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamide];TTAD;Antioxidant 1098;

Article Data 7

Antioxidant 1098 Synthetic route

124-09-4

1,6-Hexanediamine

6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

23128-74-7

N,N'-bis[β-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl]hexamethylenediamine

Conditions
ConditionsYield
With titanium(IV) isopropylate In toluene at 110℃; for 3h; Reagent/catalyst; Temperature; Solvent; Inert atmosphere; Large scale;99%
20170-32-5

4-hydroxy-3,5-di-tert-butylphenylpropionic acid

C23H40N2O2

23128-74-7

N,N'-bis[β-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl]hexamethylenediamine

Conditions
ConditionsYield
With silica gel In 5,5-dimethyl-1,3-cyclohexadiene at 144℃; for 10h; Inert atmosphere;68.2%
124-09-4

1,6-Hexanediamine

3062-64-4

3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionic acid chloride

23128-74-7

N,N'-bis[β-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl]hexamethylenediamine

Conditions
ConditionsYield
With dibutyltin dilaurate In toluene at 40℃; for 15h; Inert atmosphere;
6386-38-5

methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate

23128-74-7

N,N'-bis[β-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyl]hexamethylenediamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide / methanol; water / 2 h / Heating; Inert atmosphere
2: silica gel / 5,5-dimethyl-1,3-cyclohexadiene / 10 h / 144 °C / Inert atmosphere
View Scheme

Antioxidant 1098 Specification

The Antioxidant 1098, with the CAS registry number 23128-74-7, is also known as 1,6-Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionamido]hexane. It belongs to the product category of Organics. Its EINECS number is 245-442-7. This chemical's molecular formula is C40H64N2O4 and molecular weight is 636.96. What's more, its systematic name is N,N'-1,6-Hexanediylbis{3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanamide}. This chemical is mainly used for polymer, such as polyamide, polyolefin, polystyrene, ABS resin, polyurethane and rubber.

Physical properties of Antioxidant 1098 are: (1)ACD/LogP: 9.816 # of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): 9.82; (3)ACD/LogD (pH 7.4): 9.82; (4)ACD/BCF (pH 5.5): 1000000.00; (5)ACD/BCF (pH 7.4): 1000000.00; (6)ACD/KOC (pH 5.5): 5210763.00; (7)ACD/KOC (pH 7.4): 5210660.00; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 19; (11)Polar Surface Area: 98.66 Å2; (12)Index of Refraction: 1.525; (13)Molar Refractivity: 191.179 cm3; (14)Molar Volume: 623.501 cm3; (15)Polarizability: 75.789×10-24cm3; (16)Surface Tension: 37.42 dyne/cm; (17)Density: 1.022 g/cm3; (18)Flash Point: 401.404 °C; (19)Enthalpy of Vaporization: 111.765 kJ/mol; (20)Boiling Point: 740.109 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCCCCCCNC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)CCc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C
(2)Std. InChI: InChI=1S/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
(3)Std. InChIKey: OKOBUGCCXMIKDM-UHFFFAOYSA-N 

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