| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:12:11 UTC |
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| Update Date | 2016-11-09 01:14:05 UTC |
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| Accession Number | CHEM009847 |
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| Identification |
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| Common Name | Hexaneperoxoic acid, 2-ethyl-, 1,1,4,4-tetramethyl-1,4-butanediyl 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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| 5-[(2-Ethylhexanoyl)peroxy]-2,5-dimethylhexan-2-yl 2-ethylhexaneperoxoic acid | Generator |
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| Chemical Formula | C24H46O6 |
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| Average Molecular Mass | 430.626 g/mol |
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| Monoisotopic Mass | 430.329 g/mol |
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| CAS Registry Number | 13052-09-0 |
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| IUPAC Name | 5-[(2-ethylhexanoyl)peroxy]-2,5-dimethylhexan-2-yl 2-ethylhexaneperoxoate |
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| Traditional Name | 5-[(2-ethylhexanoyl)peroxy]-2,5-dimethylhexan-2-yl 2-ethylhexaneperoxoate |
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| SMILES | CCCCC(CC)C(=O)OOC(C)(C)CCC(C)(C)OOC(=O)C(CC)CCCC |
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| InChI Identifier | InChI=1S/C24H46O6/c1-9-13-15-19(11-3)21(25)27-29-23(5,6)17-18-24(7,8)30-28-22(26)20(12-4)16-14-10-2/h19-20H,9-18H2,1-8H3 |
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| InChI Key | JUIBLDFFVYKUAC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid 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 | Dicarboxylic acids and derivatives |
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| Direct Parent | Dicarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Dicarboxylic acid or derivatives
- Peroxycarboxylic acid or derivatives
- Carboxylic acid salt
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- 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 | splash10-0032-9550700000-f18c85fdf736fd739de7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056s-8940000000-14bc58e6f10ac5616303 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052e-9000000000-78fc529aaef068a6f964 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-1120900000-154001bc0918f996bd5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004m-5940300000-ce366314bba68f39fdaf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-7930000000-92215db1b1080ac7f98a | 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 | 114448 |
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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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