| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 04:11:24 UTC |
|---|
| Update Date | 2016-11-09 01:14:45 UTC |
|---|
| Accession Number | CHEM013300 |
|---|
| Identification |
|---|
| Common Name | 1-Octanol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1122-FTOH CPD | MeSH | | 1H,1H,2H,2H-Perfluorooctan-1-ol | MeSH |
|
|---|
| Chemical Formula | C8H5F13O |
|---|
| Average Molecular Mass | 364.106 g/mol |
|---|
| Monoisotopic Mass | 364.013 g/mol |
|---|
| CAS Registry Number | 647-42-7 |
|---|
| IUPAC Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol |
|---|
| Traditional Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol |
|---|
| SMILES | OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
|---|
| InChI Identifier | InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2 |
|---|
| InChI Key | GRJRKPMIRMSBNK-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as fluorotelomer alcohols. These are fluorocarbon-based oligomers linked to an alcohol chain. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organohalogen compounds |
|---|
| Class | Alkyl halides |
|---|
| Sub Class | Alkyl fluorides |
|---|
| Direct Parent | Fluorotelomer alcohols |
|---|
| Alternative Parents | |
|---|
| Substituents | - Fluorotelomer alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organofluoride
- Alcohol
- 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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-6895000000-18a379b79cb9c7c81f3f | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kb-0109000000-a48e4c016ebf52c33438 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0009000000-efad63aa8e5abfdca10f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-4900000000-c537a5ac44d669a1d8a0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1964000000-2363506f9de382f1b6f3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03dl-1009000000-07b8a059569fc37d2791 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-5898000000-20dd7fbd4e0d4cedf79a | 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 | HMDB0260260 |
|---|
| 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 | 62741 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| 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 |
|---|
