| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:36:38 UTC |
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| Update Date | 2016-11-09 01:15:05 UTC |
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| Accession Number | CHEM014829 |
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| Identification |
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| Common Name | Hexanoic acid, 2-ethyl-, 2,2-bis[[(2-ethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl ester |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV 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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| Pentaerythritol tetra(2-ethylhexanoic acid) | Generator | | 3-[(2-Ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoic acid | Generator |
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| Chemical Formula | C37H68O8 |
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| Average Molecular Mass | 640.943 g/mol |
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| Monoisotopic Mass | 640.491 g/mol |
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| CAS Registry Number | 7299-99-2 |
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| IUPAC Name | 3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate |
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| Traditional Name | 3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate |
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| SMILES | CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC |
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| InChI Identifier | InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3 |
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| InChI Key | DRRMRHKHTQRWMB-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aliphatic acyclic 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 | splash10-0007-1400519000-099764d208bb0897a8cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054k-9404612000-39ad6bad9f9b0cfc53ec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4m-9202210000-1bce564622c75dd36f80 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0200009000-9f88159f0953fa0ed961 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003g-4900515000-154e7a8987e393646a9e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00l5-9500621000-3111fb14d7dc507f38c7 | 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 | 110956 |
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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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