| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:33:54 UTC |
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| Update Date | 2016-11-09 01:15:03 UTC |
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| Accession Number | CHEM014662 |
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| Identification |
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| Common Name | 1,2,4-Benzenetricarboxylic acid, mixed branched tridecyl and isodecyl esters |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 1,2-Bis(8-methylnonyl) 4-tridecyl benzene-1,2,4-tricarboxylic acid | Generator |
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| Chemical Formula | C42H72O6 |
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| Average Molecular Mass | 673.032 g/mol |
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| Monoisotopic Mass | 672.533 g/mol |
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| CAS Registry Number | 70225-05-7 |
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| IUPAC Name | 1,2-bis(8-methylnonyl) 4-tridecyl benzene-1,2,4-tricarboxylate |
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| Traditional Name | 1,2-bis(8-methylnonyl) 4-tridecyl benzene-1,2,4-tricarboxylate |
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| SMILES | CCCCCCCCCCCCCOC(=O)C1=CC(C(=O)OCCCCCCCC(C)C)=C(C=C1)C(=O)OCCCCCCCC(C)C |
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| InChI Identifier | InChI=1S/C42H72O6/c1-6-7-8-9-10-11-12-13-14-19-24-31-46-40(43)37-29-30-38(41(44)47-32-25-20-15-17-22-27-35(2)3)39(34-37)42(45)48-33-26-21-16-18-23-28-36(4)5/h29-30,34-36H,6-28,31-33H2,1-5H3 |
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| InChI Key | YNKHAYUWCVQHBA-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 | splash10-00xr-1600359000-cb85f01ac07b6b5a4656 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000x-4900122000-e71b7c6570bbdf9d1b17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pbi-8695031000-7d5348ad8ec695a145cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0300559000-228630769a1609f73c41 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-0109330000-bb4cff596779227bb3a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052b-0119000000-851884eae605cf58bc53 | 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 | 3085422 |
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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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