| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:36:17 UTC |
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| Update Date | 2016-11-09 01:15:05 UTC |
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| Accession Number | CHEM014807 |
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| Identification |
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| Common Name | 1,2,4-Benzenetricarboxylic acid, triisotridecyl ester |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Triisotridecyl trimellitic acid | Generator | | 1,2,4-Tris(11-methyldodecyl) benzene-1,2,4-tricarboxylic acid | Generator |
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| Chemical Formula | C48H84O6 |
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| Average Molecular Mass | 757.194 g/mol |
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| Monoisotopic Mass | 756.627 g/mol |
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| CAS Registry Number | 72361-35-4 |
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| IUPAC Name | 1,2,4-tris(11-methyldodecyl) benzene-1,2,4-tricarboxylate |
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| Traditional Name | 1,2,4-tris(11-methyldodecyl) benzene-1,2,4-tricarboxylate |
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| SMILES | CC(C)CCCCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCCCCCCC(C)C |
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| InChI Identifier | InChI=1S/C48H84O6/c1-40(2)31-25-19-13-7-10-16-22-28-36-52-46(49)43-34-35-44(47(50)53-37-29-23-17-11-8-14-20-26-32-41(3)4)45(39-43)48(51)54-38-30-24-18-12-9-15-21-27-33-42(5)6/h34-35,39-42H,7-33,36-38H2,1-6H3 |
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| InChI Key | IGQFKXMQIMEIJV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - Benzoate ester
- Tricarboxylic acid or derivatives
- Benzoyl
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0201092800-10199cb72bc9cb8979b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0560-2903076200-510985c069f1917c0b5d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-1209035000-6bde8fb31500eda6045b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0000090700-5fa8d97e0812471dba79 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-0009060000-bcceb9de406593606134 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0009020000-7c1687d42c26cc67751a | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 175037 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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