Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 04:32:20 UTC |
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Update Date | 2016-11-09 01:15:02 UTC |
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Accession Number | CHEM014577 |
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Identification |
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Common Name | 1,1,1,3,3,3-Hexafluoropropane |
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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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1,1,1,3,3,3-HFP | HMDB |
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Chemical Formula | C3H2F6 |
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Average Molecular Mass | 152.039 g/mol |
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Monoisotopic Mass | 152.006 g/mol |
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CAS Registry Number | 690-39-1 |
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IUPAC Name | 1,1,1,3,3,3-hexafluoropropane |
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Traditional Name | 1,1,1,3,3,3-hexafluoropropane |
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SMILES | FC(F)(F)CC(F)(F)F |
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InChI Identifier | InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2 |
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InChI Key | NSGXIBWMJZWTPY-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 | - Hydrofluorocarbon
- 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 | 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ue9-3900000000-ed71fd101c10f121d595 | 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 | splash10-0udi-0900000000-1932418813fd1bfb8e13 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0900000000-568b35fabbd98ddc08c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q9-0900000000-2dcfc77261fe25d152fb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-9a7c5be3e73db0275e0f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-0f39a5c43924a8dc0d91 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-0900000000-acf4fe1b85fac45dbbba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-499d086bf200f2476a4d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ue9-0900000000-524abe3beca86cd94a1c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ue9-1900000000-51bd2e4e4d6f3a4410d2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-a6ac93b78762d1c8ddde | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-a6ac93b78762d1c8ddde | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0900000000-a6ac93b78762d1c8ddde | 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 | HMDB0244039 |
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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 | 1,1,1,3,3,3-Hexafluoropropane |
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Chemspider ID | 12199 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 12722 |
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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 | |
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