| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-06-03 11:42:49 UTC |
|---|
| Update Date | 2016-11-09 01:23:03 UTC |
|---|
| Accession Number | CHEM044112 |
|---|
| Identification |
|---|
| Common Name | 3-Butenoic acid, 2,2,3,4,4-pentachloro-, butyl ester |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3-Butenoate, 2,2,3,4,4-pentachloro-, butyl ester | Generator |
|
|---|
| Chemical Formula | C8H9Cl5O2 |
|---|
| Average Molecular Mass | 314.410 g/mol |
|---|
| Monoisotopic Mass | 311.905 g/mol |
|---|
| CAS Registry Number | 75147-20-5 |
|---|
| IUPAC Name | butyl 2,2,3,4,4-pentachlorobut-3-enoate |
|---|
| Traditional Name | butyl 2,2,3,4,4-pentachlorobut-3-enoate |
|---|
| SMILES | CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl |
|---|
| InChI Identifier | InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)8(12,13)5(9)6(10)11/h2-4H2,1H3 |
|---|
| InChI Key | JZJILZTVTMMGAR-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Lipids and lipid-like molecules |
|---|
| Class | Fatty Acyls |
|---|
| Sub Class | Fatty acid esters |
|---|
| Direct Parent | Fatty acid esters |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fatty acid ester
- Alpha-halocarboxylic acid derivative
- Alpha-halocarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Chloroalkene
- Haloalkene
- Vinyl halide
- Vinyl chloride
- Monocarboxylic acid or derivatives
- Alkyl chloride
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alkyl halide
- 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 | splash10-03di-2096000000-ad8ffd2beded972b4e63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9022000000-a90fd1e11bce76482d3e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-2190000000-932034487289d1b72d0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1049000000-02d0a2977ad295ee94aa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0091000000-72f14f24210716ce123e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0imi-3290000000-d89ed8be302ee5d35bbc | 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 | 92393 |
|---|
| 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 |
|---|
