| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:31:18 UTC |
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| Update Date | 2016-11-09 01:14:18 UTC |
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| Accession Number | CHEM011001 |
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| Identification |
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| Common Name | Hexaneperoxoic acid, 2-ethyl-, 1,1,3,3-tetramethylbutyl ester |
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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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| 2,4,4-Trimethylpentan-2-yl 2-ethylhexaneperoxoic acid | Generator |
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| Chemical Formula | C16H32O3 |
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| Average Molecular Mass | 272.429 g/mol |
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| Monoisotopic Mass | 272.235 g/mol |
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| CAS Registry Number | 22288-43-3 |
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| IUPAC Name | 2,4,4-trimethylpentan-2-yl 2-ethylhexaneperoxoate |
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| Traditional Name | 2,4,4-trimethylpentan-2-yl 2-ethylhexaneperoxoate |
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| SMILES | CCCCC(CC)C(=O)OOC(C)(C)CC(C)(C)C |
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| InChI Identifier | InChI=1S/C16H32O3/c1-8-10-11-13(9-2)14(17)18-19-16(6,7)12-15(3,4)5/h13H,8-12H2,1-7H3 |
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| InChI Key | RFLMOBVJXKBPQW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as peroxycarboxylic acids and derivatives. These are organic acids with the general formula OOC(R)=O (R = H, organyl group). |
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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 | Peroxycarboxylic acids and derivatives |
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| Direct Parent | Peroxycarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Peroxycarboxylic acid or derivatives
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- 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 | splash10-022a-6960000000-51f2a24f61aba5218a96 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900000000-b2442d863fa70ab3f87b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052g-9000000000-8bc1a3c21caf581400b3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-1190000000-ea2f1118ac5b554b8c5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dj-9750000000-75b629b236b1aa86fe27 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03mj-9800000000-c8125ea7508b288e5362 | 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 | 90761 |
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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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