| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 03:29:17 UTC |
|---|
| Update Date | 2016-11-09 01:14:17 UTC |
|---|
| Accession Number | CHEM010864 |
|---|
| Identification |
|---|
| Common Name | Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodo- |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C8H4F13I |
|---|
| Average Molecular Mass | 474.004 g/mol |
|---|
| Monoisotopic Mass | 473.915 g/mol |
|---|
| CAS Registry Number | 2043-57-4 |
|---|
| IUPAC Name | 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane |
|---|
| Traditional Name | 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane |
|---|
| SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI |
|---|
| InChI Identifier | InChI=1S/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2 |
|---|
| InChI Key | NVVZEKTVIXIUKW-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as organoiodides. Organoiodides are compounds containing a chemical bond between a carbon atom and an iodine atom. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organohalogen compounds |
|---|
| Class | Organoiodides |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Organoiodides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Hydrocarbon derivative
- Organoiodide
- Organofluoride
- Alkyl iodide
- Alkyl halide
- Alkyl fluoride
- 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 | splash10-00di-0100900000-f6e4a78387e11670b0a8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0001900000-6fb6beee8def78bc0a3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-0930000000-84cc8da1ab2d5b5dbfc9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0972200000-cb6a331347804fc776e2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0003900000-1638e7ff3b92847b9170 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-0879300000-f87c65f9c4c6fdc5a146 | 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 | 74888 |
|---|
| 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 |
|---|
