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

Base Information

• Chemical Name: Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
• CAS No.: 2082-79-3
• Deprecated CAS: 109265-64-7,119764-08-8,156511-59-0,69093-37-4,80693-11-4,947261-97-4,1352054-71-7,119764-08-8,1352054-71-7,156511-59-0,69093-37-4,80693-11-4,947261-97-4
• Molecular Formula: C35H62O3
• Molecular Weight: 530.875
• Hs Code.: DERIVATION
• European Community (EC) Number: 218-216-0
• UNII: V88J661G2P
• DSSTox Substance ID: DTXSID8027456
• Nikkaji Number: J21.231H
• Wikidata: Q27291662
• Mol file: 2082-79-3.mol

Synonyms:Irganox 1076;n-octadecyl beta-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionate;stearyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate

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

Chemical Property:

• Appearance/Colour: white crystalline powder
• Melting Point: 50-52 °C(lit.)
• Refractive Index: 1.487
• Boiling Point: 568.1 °C at 760 mmHg
• PKA: 12.33±0.40(Predicted)
• Flash Point: 196.3 °C
• PSA: 46.53000
• Density: 0.929 g/cm³
• LogP: 10.72450
• Storage Temp.: 2-8°C
• Solubility.: Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
• Water Solubility.: 2.85μg/L at 20℃
• XLogP3: 13.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 23
• Exact Mass: 530.46989584
• Heavy Atom Count: 38
• Complexity: 561

Purity/Quality:

99% ^*data from raw suppliers

Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-36/38
• Safety Statements: 26-37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Other Aromatic Compounds
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
• Physical Properties: ▼▲ Solubility (20 °C) % w/w Water < 0.01 Acetone 19 Benzene 57 Chloroform 57 Cyclohexane 40 Ethanol 1.5 Ethylacetate 38 n-Hexane 32 Methanol 0.6 Toluene 50
• Description: Antioxidant 1076 is odorless, tasteless and less toxicity and stable to light so that it can widely used in polymer materials, such as polypropylene polyethylene, polystyrene, polyamide, polyoxymethylene, ABS, synthetic rubber and so on. It is an effective antioxidant in oil and paint, too. Antioxidant 1076 is a nonpolluting nontoxic Antioxidant with good heat-resisting and water-extracting performance. widely applied to polyolefine, polyamnamee, polyester, polyvinyl chlornamee, ABS resin and petroleum product, often used with DLTP for promoting the antioxnameative effect.
• Uses: 1076 is a nonpolluting nontoxic antioxidant with good heat-resisting and water-extracting performance. It can be applied in polyolefins, such as polyeth-ylene, polypropylene, polybutene-1 and other polymers such as engineering plastics ,styrenes, polyurethanes, saturated and unsaturated elastomers, styrenics, rubber modified styrenics, segmented block copolymers, and PVC. Also often used with DLTDP for promoting the antioxidative effect. Octadecyl 3-?(3,?5-?Di-?tert-?butyl-?4-?hydroxyphenyl)?propionate is a 4 chain-breaking antioxidant. A study shows that Octadecyl 3-?(3,?5-?Di-?tert-?butyl-?4-?hydroxyphenyl)?propionate can protect the oxidation of soybean phosphatidylcholine liposomes in water dispersion, but cannot protect the oxidation of dimyristoyl phosphatidylcholine liposomes.

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

There total 10 articles about Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

1-octadecanol (112-92-5) + methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate (6386-38-5) → Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate (2082-79-3,80693-11-4)

Guidance literature:

1-octadecanol; methyl 3-(4-hydroxy-3,5-di-tert-butyl)phenylpropanoate; In xylene; for 0.5h; Heating;

With TiO(acac)2; In xylene; for 11h; Heating;

DOI:10.1021/jo0484878

Reference yield: 97.0%

1-octadecanol (112-92-5) + 4-hydroxy-3,5-di-tert-butylphenylpropionic acid (20170-32-5,90804-34-5) → Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate (2082-79-3,80693-11-4)

Guidance literature:

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;

With dmap; In dichloromethane; at 20 ℃; for 6h;

DOI:10.1134/S0965544120110110

Reference yield: 97.0%

→ Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate (2082-79-3,80693-11-4)

Guidance literature:

upstream raw materials:

n-octadecyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate radical

1-octadecanol

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

monobutyltin oxide

Downstream raw materials:

n-octadecyl-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-propionate radical

Refernces

• 1、 -. "Synthesis process of antioxidant 1076". Paragraph 0012; 0050-0120; 0122. . Retrieved 2018/09/08.
• 2、 -. "METHODS AND COMPOSITIONS FOR INHIBITING VINYL AROMATIC MONOMER POLYMERIZATION". . . Retrieved 2013/03/26.