2,2'-Thiodiethylene Bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] - ≥98%(HPLC) , CAS No.41484-35-9

CAS: 41484-35-9 Cat. No.: T162107 Molecular Weight: 642.94 EC Number: 255-392-8 PubChem CID: 64883

GRADE & PURITY ≥98%(HPLC)

Synonyms

Anox 70 | STK370833 | 2,2-thiodiethylenebis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate] | ChemDiv1_023680 | HMS654E08 | 4-Hydroxy-3,5-di-tert-butylphenylpropionic acid thioglycolate | MFCD00059346 | W-110953 | thiodiethylene bis[3-(3,5-di-tert-butyl-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Anox 70 | STK370833 | 2, 2-thiodiethylenebis[3-(3, 5-di-tert-butyl-4-hydroxyphenyl)propionate] | ChemDiv1_023680 | HMS654E08 | 4-Hydroxy-3, 5-di-tert-butylphenylpropionic acid thioglycolate | MFCD00059346 | W-110953 | thiodiethylene bis[3-(3, 5-di-tert-butyl-

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504753929
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753929
• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 2-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
• InChIKey: VFBJXXJYHWLXRM-UHFFFAOYSA-N
• INCHI: 1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
• RTECS: DA8342500
• PubChem CID: 64883
• Molecular Weight: 642.94
• Reaxy-Rn: 2407120

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenols Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Fatty acid ester - Phenol - Dicarboxylic acid or derivatives - Fatty acyl - Carboxylic acid ester - Sulfenyl compound - Thioether - Carboxylic acid derivative - Dialkylthioether - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Melt Point(°C): 78 °C
• Molecular Weight: 642.900 g/mol
• XLogP3: 10.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 18
• Exact Mass: 642.395 Da
• Monoisotopic Mass: 642.395 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 798.000
• 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. Jiacai Li, Zhicheng Si, Kai Shang, Yifan Wu, Yang Feng, Shihang Wang, Shengtao Li.  (2023)  Coupling Effect of LDPE Molecular Chain Structure and Additives on the Rheological Behaviors of Cable Insulating Materials.  Polymers,  15  (8): (1883).  [PMID:37112030] [10.3390/polym15081883]

2. Gao Feifei, Wu Feiyang, Zhang Xianyang, Jiang Bowen, Li Qizhong.  (2022)  The Functionalized UiO-66 Engineering for the Synergistic Enhancement of Mechanical Properties of Polydicyclopentadiene Nanocomposites.  Journal of Inorganic and Organometallic Polymers and Materials,  33  (2): (328-336).  [PMID:] [10.1007/s10904-022-02499-3]

3. Zihao Huang, Xin Pu, Jiawen Hu, Jin Gu, Jichang Liu.  (2021)  Study on structure control and pour point depression mechanism of comb-type copolymers.  PETROLEUM SCIENCE AND TECHNOLOGY,      [PMID:] [10.1080/10916466.2021.1927078]