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- Name Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
- EINECS218-216-0
- CAS No. 2082-79-3
- Density0.929 g/cm3
- PSA46.53000
- LogP10.72450
- Solubility2.85μg/L at 20℃
- Melting Point50-52 °C(lit.)
- FormulaC35H62O3
- Boiling Point568.1 °C at 760 mmHg
- Molecular Weight530.875
- Flash Point196.3 °C
- Transport InformationN/A
- Appearancewhite crystalline powder
- Safety26-37/39
- Risk Codes36/37/38
- Molecular Structure
- Hazard Symbols
Xi - SynonymsXi
- Article Data33
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate Synthetic route
- 112-92-5
1-octadecanol
- 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| Stage #1: 1-octadecanol; methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate In xylene for 0.5h; Heating; Stage #2: With TiO(acac)2 In xylene for 11h; Heating; | 100% |
| With sodium montmorillonite In methanol at 110 - 120℃; under 15001.5 - 22502.3 Torr; for 7h; Reagent/catalyst; Inert atmosphere; | 99.1% |
| Stage #1: methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate With tetramethoxytitanium; tetrabutoxytitanium In ethylene glycol; toluene for 1.33333h; Inert atmosphere; Cooling with ice; Stage #2: 1-octadecanol With zirconium (IV) butoxide at 80℃; for 3h; Reagent/catalyst; Temperature; Inert atmosphere; Cooling with ice; | 99.6% |
- 112-92-5
1-octadecanol
- 20170-32-5
4-hydroxy-3,5-di-tert-butylphenylpropionic acid
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| Stage #1: 1-octadecanol; 4-hydroxy-3,5-di-tert-butylphenylpropionic acid With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 0.333333h; Stage #2: With dmap In dichloromethane at 20℃; for 6h; | 97% |
| Conditions | Yield |
|---|---|
| 87% |
- 112-92-5
1-octadecanol
- 128-39-2
2,6-di-tert-butylphenol
- 292638-85-8
acrylic acid methyl ester
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| With sodium methylate In acetic acid | 80% |
- 57559-04-3
n-octadecyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate radical
A
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
B
- 65075-11-8
3-(3,5-Di-tert-butyl-4-oxo-cyclohexa-2,5-dienylidene)-propionic acid octadecyl ester
| Conditions | Yield |
|---|---|
| Rate constant; Thermodynamic data; rate constant of the disproportionation; |
- 112-92-5
1-octadecanol
- 51590-67-1
monobutyltin oxide
- 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
- 112-92-5
1-octadecanol
- 13917-37-8
3,5-di-tert-butyl-4-hydroxyphenylpropionic acid
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| In toluene |
- 112-92-5
1-octadecanol
- 818-08-6
di(n-butyl)tin oxide
- 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| With nitrogen |
- 112-92-5
1-octadecanol
- 818-08-6
di(n-butyl)tin oxide
- 6386-38-5
methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate
- 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
| Conditions | Yield |
|---|---|
| With hydroquinone In water; toluene |
| Conditions | Yield |
|---|---|
| With 15-crown-5; sodium hydride In various solvent(s) at 70℃; for 7h; | 34% |
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate Specification
The IUPAC name of this chemical is octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate. With the CAS registry number 2082-79-3, it is also named as Hydrocinnamic acid, 3,5-di-t-butyl-4-hydroxy-, octadecyl ester; Irganox 1076. The product's categories are industrial / fine chemicals; aromatic esters; polymer additives; polymer science; stabilizers. It is white crystalline powder which is soluble in benzene, acetone, esters and other solvents, and insoluble in water. In addition, Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate is stable, combustible and incompatible with strong oxidizing agents, strong acids, strong bases. Dust/air mixtures are potentially explosive.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 13.93; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 13.93; (4)ACD/LogD (pH 7.4): 13.93; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 24; (8)Index of Refraction: 1.486; (9)Molar Refractivity: 164.25 cm3; (10)Molar Volume: 571.1 cm3; (11)Polarizability: 65.11×10-24 cm3; (12)Surface Tension: 33.6 dyne/cm; (13)Enthalpy of Vaporization: 88.44 kJ/mol; (14)Vapour Pressure: 1.64E-13 mmHg at 25°C; (15)Rotatable Bond Count: 23; (16)Tautomer Count: 2; (17)Exact Mass: 530.469896; (18)MonoIsotopic Mass: 530.469896; (19)Topological Polar Surface Area: 46.5; (20)Heavy Atom Count: 38.
Uses of Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate: It is an excellent antioxidant which is widely used in polyolefin, polyoxymethylene, ABS resin, rubber and petroleum products.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OCCCCCCCCCCCCCCCCCC)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C;
2. InChI: InChI=1/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3.
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