Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate supplier

Name
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
EINECS 218-216-0
CAS No. 2082-79-3
Article Data33
CAS DataBase
Density 0.929 g/cm³
Solubility 2.85μg/L at 20℃
Melting Point 50-52 °C(lit.)
Formula C₃₅H₆₂O₃
Boiling Point 568.1 °C at 760 mmHg
Molecular Weight 530.875
Flash Point 196.3 °C
Transport Information
Appearance white crystalline powder
Safety 26-37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms Sumilizer BP 76;Irganox 1076;Antioxidant 1076;Ultranox 276;Naugard 76;Mark AO 50;E 376;Otadecyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate;ADK Stab AO 50;n-Otadecyl-β-(4-hydroxy-3,5-di- tert -butyl-phenyl)propionate;Antioxidant1076;1076;Eunox AO-1076;3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionate;Dibutylhydroxyphenylpropionic acid stearyl ester;
PSA 46.53000
LogP 10.72450

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

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

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%

: 112-92-5
1-octadecanol

: 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

Conditions

Conditions	Yield
	87%

aqueous isopropyl alcohol: aqueous isopropyl alcohol

: 112-92-5
1-octadecanol

: n-octadecylβ-(3,5-di-t-butyl-4-hydroxyphenyl)propionate

: 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

Conditions	Yield
With sodium methylate In acetic acid	80%

...Expand

: 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

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

...Expand

: 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

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

Conditions	Yield
With nitrogen

...Expand

montmorillonit-Erde: montmorillonit-Erde

: 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

Conditions	Yield
With hydroquinone In water; toluene

...Expand

: 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

: 75-78-5
dimethylsilicon dichloride

: bis<2,6-di-t-butyl-4-(2-(noctadecyloxycarbonyl)ethyl)phenoxy>dimethylsilane

Conditions

Conditions	Yield
With 15-crown-5; sodium hydride In various solvent(s) at 70℃; for 7h;	34%

: 2082-79-3
Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

A: 57559-04-3
n-octadecyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate radical

B: C35H62O3(1+)

Conditions

Conditions	Yield
With n-Butyl chloride Kinetics; Further Variations:; Solvents; Radiolysis;
With n-Butyl chloride Kinetics; Radiolysis;

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.

Product Name

Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

Synthetic route

Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate Specification

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