Irganox 1076 - ≥98% , CAS No.2082-79-3

CAS: 2082-79-3 Cat. No.: I106561 Molecular Weight: 530.86 EC Number: 218-216-0

GRADE & PURITY ≥98%

Synonyms

Sumilizer BP 76 | Tominokusu SS | Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate | Ultranox 276 | Naugard 76 | Antioxidant 1076 | Irganox 1076 | octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

Storage

Room temperature

Shipped In

Normal

Overview

Octadecyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate is a propionate based phenolic antioxidant that can be used as a polymeric stabilizer by butylphenol functionalities.
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.

Specifications

Synonyms

Sumilizer BP 76 | Tominokusu SS | Octadecyl 3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propionate | Ultranox 276 | Naugard 76 | Antioxidant 1076 | Irganox 1076 | octadecyl 3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propanoate

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182241
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182241
• Canonical Smiles: CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: SSDSCDGVMJFTEQ-UHFFFAOYSA-N
• INCHI: 1S/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
• Isomeric SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
• Molecular Weight: 530.86
• Reaxy-Rn: 2229125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2229125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Phenylpropanes Phenols Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty alcohol ester - Phenylpropane - Phenol - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
• Melt Point(°C): 53°C
• Molecular Weight: 530.900 g/mol
• XLogP3: 13.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 23
• Exact Mass: 530.47 Da
• Monoisotopic Mass: 530.47 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 561.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Shasha Yu.  (2023)  A New Antioxidant with Higher Activity at Elevated Temperature Based on Multiple Intramolecular Synergisms.  ChemistrySelect,  8  (26): (e202300747).  [PMID:] [10.1002/slct.202300747]

2. Yong-Bo Liu, Li-Mei Peng, Rui-Ying Bao, Ming-Bo Yang, Wei Yang.  (2022)  Vitrimeric Polylactide by Two-step Alcoholysis and Transesterification during Reactive Processing for Enhanced Melt Strength.  ACS Applied Materials & Interfaces,      [PMID:36166428] [10.1021/acsami.2c15595]

3. Zhijie Wang, Anxiang Guan, Mayfair C. Kung, Anyang Peng, Harold H. Kung, Ximeng Lv, Gengfeng Zheng, Linping Qian.  (2019)  In situ formed Co clusters in selective oxidation of α-CH bond: Stabilizing effect from reactants.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2019.03.016]

4. Shasha Yu, Jianxiang Feng, Tao Cai, Shenggao Liu.  (2017)  Schiff Base Bridged Phenolic Diphenylamines for Highly Efficient and Superior Thermostable Lubricant Antioxidants.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.7b00313]

5. Jing Wang, Menghe Miao, Zongbao Wang, William Humphries, Qun Gu.  (2013)  A method of mobilizing and aligning carbon nanotubes and its use in gel spinning of composite fibres.  CARBON,      [PMID:] [10.1016/j.carbon.2013.01.066]

6. Huiqian Wang, Dongru Wang, Qiuping Zheng, Yuan He, Qian Yang, Jiani Du, Jiawei Wang, Xinhua Zhan.  (2025)  Tris(2,4-di-tert-butylphenyl) Phosphate Is the Key Toxicant in Aged Polyvinyl Chloride Microplastics to Wheat (Triticum aestivum L.) Roots.  ACS Agricultural Science & Technology,      [PMID:] [10.1021/acsagscitech.4c00520]