| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:43:38 UTC |
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| Update Date | 2016-11-09 01:14:26 UTC |
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| Accession Number | CHEM011708 |
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| Identification |
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| Common Name | Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro- |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV Chemicals
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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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| 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Octadecafluorooctane | ChEBI | | N-Perfluorooctane | ChEBI | | Perfluoroctan | ChEBI | | perfluoro-Octane | MeSH | | perfluoro-N-Octane | MeSH | | Perfluorooctane | MeSH |
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| Chemical Formula | C8F18 |
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| Average Molecular Mass | 438.059 g/mol |
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| Monoisotopic Mass | 437.971 g/mol |
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| CAS Registry Number | 307-34-6 |
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| IUPAC Name | octadecafluorooctane |
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| Traditional Name | perfluorooctane |
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| SMILES | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26 |
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| InChI Key | YVBBRRALBYAZBM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organohalogen compounds |
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| Class | Organofluorides |
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| Sub Class | Not Available |
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| Direct Parent | Organofluorides |
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| Alternative Parents | |
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| Substituents | - Hydrocarbon derivative
- Organofluoride
- Alkyl halide
- Alkyl fluoride
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-0293100000-d0f1e25857e41b6fb5c5 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0000900000-164b2e6bc78a999d0b79 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0000900000-164b2e6bc78a999d0b79 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-0000900000-164b2e6bc78a999d0b79 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000900000-3cfdbeaf4699c29e229a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0000900000-3cfdbeaf4699c29e229a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0000900000-3cfdbeaf4699c29e229a | 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 | HMDB0256326 |
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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 | Perfluorooctane |
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| Chemspider ID | 9018 |
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| ChEBI ID | 38826 |
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| PubChem Compound ID | Not Available |
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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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