| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:50:53 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043358 |
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| Identification |
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| Common Name | Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- |
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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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| 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctanoate | Generator |
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| Chemical Formula | C8H3F13O2 |
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| Average Molecular Mass | 378.089 g/mol |
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| Monoisotopic Mass | 377.993 g/mol |
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| CAS Registry Number | 53826-12-3 |
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| IUPAC Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid |
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| Traditional Name | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid |
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| SMILES | OC(=O)CC(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/C8H3F13O2/c9-3(10,1-2(22)23)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H2,(H,22,23) |
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| InChI Key | LRWIIEJPCFNNCZ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Medium-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Medium-chain fatty acid
- Halogenated fatty acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organofluoride
- Organohalogen compound
- Carbonyl group
- 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 | splash10-03di-0109000000-89968b0a1b6c6ee94192 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-30c0f27854342f725408 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1900000000-0646d73d561c849ad676 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-fe235554b51e0ec6f50b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0009000000-bda66a4b671a4df3887b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-07cr-0029000000-fa446369ba0bcfed685f | 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 | 11783764 |
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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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