≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504757436 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504757436 |
| Canonical 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 |
| 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) |
| Isomeric 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 |
| Molecular Weight | 823.09 |
| Reaxy-Rn | 11001015 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11001015&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | 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 |
| Description | 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 F2229309 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229310 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229311 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229312 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229317 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229319 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229320 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| F2229321 | Certificate of Analysis | Apr 03, 2025 | E334849 |
| E2423470 | Certificate of Analysis | Mar 15, 2022 | E334849 |
| Melt Point(°C) | 129° C |
|---|---|
| Molecular Weight | 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 |
