| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 12:59:28 UTC |
|---|
| Update Date | 2016-11-09 01:23:18 UTC |
|---|
| Accession Number | CHEM045254 |
|---|
| Identification |
|---|
| Common Name | tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1,2,3-Tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylic acid | Generator |
|
|---|
| Chemical Formula | C32H58O8 |
|---|
| Average Molecular Mass | 570.808 g/mol |
|---|
| Monoisotopic Mass | 570.413 g/mol |
|---|
| CAS Registry Number | 144-15-0 |
|---|
| IUPAC Name | 1,2,3-tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate |
|---|
| Traditional Name | 1,2,3-tris(2-ethylhexyl) 2-(acetyloxy)propane-1,2,3-tricarboxylate |
|---|
| SMILES | CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC |
|---|
| InChI Identifier | InChI=1S/C32H58O8/c1-8-14-17-26(11-4)22-37-29(34)20-32(40-25(7)33,31(36)39-24-28(13-6)19-16-10-3)21-30(35)38-23-27(12-5)18-15-9-2/h26-28H,8-24H2,1-7H3 |
|---|
| InChI Key | FRDNONBEXWDRDM-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Tetracarboxylic acids and derivatives |
|---|
| Direct Parent | Tetracarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Aliphatic acyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03k9-0702390000-6cf8010d8df846d8c88a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-3912210000-6d420c656bd77a8b9f7d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9715330000-3d6fa28d038a78018189 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-016r-3234790000-655775cb31e996fb9e25 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-7419730000-d23b0ddf9aa856838828 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9112000000-7911c9e0048a3caab1a7 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 101632 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
