Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) Isocyanurate - ≥98%(HPLC)(N) , CAS No.40601-76-1

CAS: 40601-76-1 Cat. No.: T162545 Molecular Weight: 699.93 EC Number: 254-996-9 PubChem CID: 93221

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

1,3,5-tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl)-1,3,5-triazinane-2,4,6-trione | Antioxidant 1790 | MFCD01026105 | 1,3,5-Tris((4-tert-butyl-3-hydroxy-2,6-xylyl)methyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione | 1,3,5-TRIS(4-TERT-BUTYL-3-HYDROXY-2,6-DIME

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 3, 5-tris(4-tert-butyl-3-hydroxy-2, 6-dimethylbenzyl)-1, 3, 5-triazinane-2, 4, 6-trione | Antioxidant 1790 | MFCD01026105 | 1, 3, 5-Tris((4-tert-butyl-3-hydroxy-2, 6-xylyl)methyl)-1, 3, 5-triazine-2, 4, 6(1H, 3H, 5H)-trione | 1, 3, 5-TRIS(4-TERT-BUTYL-3-HYDROXY-2, 6-DIME

Specifications & Purity

≥98%(HPLC)(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 488186768
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186768
• Canonical Smiles: CC1=CC(=C(C(=C1CN2C(=O)N(C(=O)N(C2=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)CC4=C(C(=C(C=C4C)C(C)(C)C)O)C)C)O)C(C)(C)C
• IUPAC Name: 1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• InChIKey: XYXJKPCGSGVSBO-UHFFFAOYSA-N
• INCHI: 1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
• Isomeric SMILES: CC1=CC(=C(C(=C1CN2C(=O)N(C(=O)N(C2=O)CC3=C(C(=C(C=C3C)C(C)(C)C)O)C)CC4=C(C(=C(C=C4C)C(C)(C)C)O)C)C)O)C(C)(C)C
• PubChem CID: 93221
• Molecular Weight: 699.93

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Xylenols
• Alternative Parents: Phenylpropanes m-Xylenes Para cresols Ortho cresols Triazinones 1,3,5-triazines Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Xylenol - O-cresol - P-cresol - M-xylene - Phenol - Triazinone - 1,3,5-triazine - Triazine - Heteroaromatic compound - Urea - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group.
• 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

• Molecular Weight: 699.900 g/mol
• XLogP3: 10.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 699.425 Da
• Monoisotopic Mass: 699.425 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1090.000
• 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