Ethylhexyl Triazone - ≥98% , CAS No.88122-99-0

CAS: 88122-99-0 Cat. No.: E334849 分子式: C₄₈H₆₆N₆O₆ 分子量: 823.09 EC番号: 402-070-1

GRADE & PURITY ≥98%

Synonyms

2,4,6-trianilino-p-(carbo-2'-ethylhexyl-1'-oxy)-1,3,5-triazine | 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoic acid tris(2-ethylhexyl) ester | Ethylhexyl triazone | Q-201502 | EINECS 213-101-1 | NCGC00183599-01 | Ethylhexyl triazone, United Sta

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

2,4,6-trianilino-p-(carbo-2'-ethylhexyl-1'-oxy)-1,3,5-triazine | 4,4',4''-(1,3,5-triazine-2,4,6-triyltriimino)trisbenzoic acid tris(2-ethylhexyl) ester | Ethylhexyl triazone | Q-201502 | EINECS 213-101-1 | NCGC00183599-01 | Ethylhexyl triazone, United Sta

仕様と純度

≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

504757436

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504757436

カノニカル・スマイル

CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC

IUPAC Name

2-ethylhexyl 4-[[4,6-bis[4-(2-ethylhexoxycarbonyl)anilino]-1,3,5-triazin-2-yl]amino]benzoate

InChIKey

JGUMTYWKIBJSTN-UHFFFAOYSA-N

INCHI

1S/C48H66N6O6/c1-7-13-16-34(10-4)31-58-43(55)37-19-25-40(26-20-37)49-46-52-47(50-41-27-21-38(22-28-41)44(56)59-32-35(11-5)17-14-8-2)54-48(53-46)51-42-29-23-39(24-30-42)45(57)60-33-36(12-6)18-15-9-3/h19-30,34-36H,7-18,31-33H2,1-6H3,(H3,49,50,51,52,53,54)

異性体SMILES

CCCCC(CC)COC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC

分子量

823.09

Reaxy-Rn

11001015

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11001015&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Tricarboxylic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Aminotriazines 1,3,5-triazines Heteroaromatic compounds Carboxylic acid esters Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Triazine - 1,3,5-triazine - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 129° C
• 分子量: 823.100 g/mol
• XLogP3: 14.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 30
• Exact Mass: 822.504 Da
• Monoisotopic Mass: 822.504 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 60
• Formal Charge: 0
• Complexity: 1030.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1