1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl -4-hydroxybenzyl)benzene - ≥99% , CAS No.1709-70-2

CAS: 1709-70-2 Cat. No.: T107445 Molecular Weight: 775.2 EC Number: 216-971-0 PubChem CID: 74370

GRADE & PURITY ≥99%

Synonyms

1,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene | 2,4,6-Tris(3',5'-di-tert-butyl-4'-hydroxybenzyl)mesitylene | 2,4,6-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)mesitylene | Ahydol [Russian] | DS-16395 | 1,3,5-Trimethyl-2,4,6-tris(3,5-di-ter

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene(HEMA) is an antioxidant that can be used to prevent the oxidative degradation of plastics.

HEMA can be used as an antioxidant in the polycondensation of poly(isosorbide maleate-co-succinate) and poly(isosorbide maleate) to prepare biobased based unsaturated polyester. It may also be used in the preparation of water soluble polyesters which can potentially be used as in drug delivery and industrial coatings.

Specifications

Synonyms

1, 5-Trimethyl-2, 4, 6-tris(3, 5-di-tert-butyl-4-hydroxybenzyl)benzene | 2, 4, 6-Tris(3', 5'-di-tert-butyl-4'-hydroxybenzyl)mesitylene | 2, 4, 6-Tris(3, 5-di-tert-butyl-4-hydroxybenzyl)mesitylene | Ahydol [Russian] | DS-16395 | 1, 3, 5-Trimethyl-2, 4, 6-tris(3, 5-di-ter

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504754806
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754806
• Canonical Smiles: CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
• IUPAC Name: 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol
• InChIKey: VSAWBBYYMBQKIK-UHFFFAOYSA-N
• INCHI: 1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3
• Isomeric SMILES: CC1=C(C(=C(C(=C1CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)C)CC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
• WGK Germany: 1
• RTECS: DC3750000
• PubChem CID: 74370
• Molecular Weight: 775.2
• Reaxy-Rn: 2034522

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Diphenylmethanes Phenylpropanes Phenols Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Diphenylmethane - Phenylpropane - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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 (Slightly), Methanol (Very Slightly, Heated, Sonicated)
• Melt Point(°C): 240°C
• Molecular Weight: 775.200 g/mol
• XLogP3: 17.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 774.595 Da
• Monoisotopic Mass: 774.595 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1030.000
• 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. Zhenxue Pan, Dan Wang, Xiang Guo, Yongming Li, Zongbo Zhang, Caihong Xu.  (2021)  High strength and microwave-absorbing polymer-derived SiCN honeycomb ceramic prepared by 3D printing.  JOURNAL OF THE EUROPEAN CERAMIC SOCIETY,      [PMID:] [10.1016/j.jeurceramsoc.2021.12.003]

2. Peng Li, Guisheng Yang.  (2016)  Synthesis, morphology, and nonisothermal crystallization behavior of poly(trimethylene terephthalate)/poly(propylene glycol) segmented random copolymers.  POLYMERS FOR ADVANCED TECHNOLOGIES,  27  (8): (1029-1037).  [PMID:] [10.1002/pat.3765]