| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:08:00 UTC |
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| Update Date | 2016-11-09 01:22:57 UTC |
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| Accession Number | CHEM043654 |
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| Identification |
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| Common Name | 1,1,1,2,2,3,3,4,4-Nonafluorobutane |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| 111223344-Nonafluorobutane | ChEMBL |
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| Chemical Formula | C4HF9 |
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| Average Molecular Mass | 220.038 g/mol |
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| Monoisotopic Mass | 219.993 g/mol |
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| CAS Registry Number | 375-17-7 |
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| IUPAC Name | 1,1,1,2,2,3,3,4,4-nonafluorobutane |
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| Traditional Name | 1,1,1,2,2,3,3,4,4-nonafluorobutane |
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| SMILES | FC(F)C(F)(F)C(F)(F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C4HF9/c5-1(6)2(7,8)3(9,10)4(11,12)13/h1H |
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| InChI Key | ZQTIKDIHRRLSRV-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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fk9-0290000000-7be6794b5a11cd6f7cfa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-7410598cfcb1ac38a628 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-5900000000-5b71b4cbc7a962a33a50 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0190000000-737c20e00822d54b5f9d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-1090000000-602e8e8e8b8a3c49af3a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0920000000-77bb35b13be8aa4867bc | 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 | 2775798 |
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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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