| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:33:01 UTC |
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| Update Date | 2016-11-09 01:15:02 UTC |
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| Accession Number | CHEM014609 |
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| Identification |
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| Common Name | Propanoic acid, 3-[2-[1,2-difluoro-2-oxo-1-(trifluoromethyl)ethoxy]-1,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-2,2,3,3-tetrafluoro-, methyl ester |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| Methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoic acid | Generator |
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| Chemical Formula | C10H3F15O5 |
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| Average Molecular Mass | 488.105 g/mol |
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| Monoisotopic Mass | 487.974 g/mol |
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| CAS Registry Number | 69116-73-0 |
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| IUPAC Name | methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate |
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| Traditional Name | methyl 2,2,3,3-tetrafluoro-3-({1,1,1,2,3,3-hexafluoro-3-[(1,1,1,2,3-pentafluoro-3-oxopropan-2-yl)oxy]propan-2-yl}oxy)propanoate |
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| SMILES | COC(=O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)=O)C(F)(F)F |
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| InChI Identifier | InChI=1S/C10H3F15O5/c1-28-3(27)4(12,13)9(22,23)30-6(15,8(19,20)21)10(24,25)29-5(14,2(11)26)7(16,17)18/h1H3 |
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| InChI Key | JOMJXRTUQWIHQD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Carboxylic acid derivatives |
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| Direct Parent | Methyl esters |
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| Alternative Parents | |
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| Substituents | - Alpha-halocarboxylic acid derivative
- Alpha-halocarboxylic acid or derivatives
- Methyl ester
- Acyl fluoride
- Acyl halide
- Monocarboxylic acid or derivatives
- Organohalogen compound
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alkyl halide
- Alkyl fluoride
- Organofluoride
- Organooxygen compound
- Hydrocarbon derivative
- 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 | splash10-08i1-0405900000-d70d6d1d16a0f48c14e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0909-0705900000-9592ce182e6aef27a9ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-1952100000-fa479f8faf7057b6273c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-1529000000-31156a2a2628b4ed287d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-0907000000-93feb8a2242cec9712e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-3901000000-714e0dfcd54293737350 | 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 | 94650 |
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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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