Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:43:49 UTC |
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Update Date | 2022-03-07 02:56:30 UTC |
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HMDB ID | HMDB0040189 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,1-Dibromo-3-iodo-2-propanone |
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Description | 1,1-Dibromo-3-iodo-2-propanone belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. Based on a literature review very few articles have been published on 1,1-Dibromo-3-iodo-2-propanone. |
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Structure | InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2 |
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Synonyms | Value | Source |
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1,1-dibromo-3-Iodoacetone | HMDB |
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Chemical Formula | C3H3Br2IO |
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Average Molecular Weight | 341.768 |
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Monoisotopic Molecular Weight | 339.759533432 |
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IUPAC Name | 1,1-dibromo-3-iodopropan-2-one |
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Traditional Name | 1,1-dibromo-3-iodopropan-2-one |
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CAS Registry Number | 59227-99-5 |
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SMILES | BrC(Br)C(=O)CI |
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InChI Identifier | InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2 |
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InChI Key | UDPFVNCNMONXIZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alpha-haloketones |
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Alternative Parents | |
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Substituents | - Alpha-haloketone
- Organic oxide
- Hydrocarbon derivative
- Organoiodide
- Organobromide
- Organohalogen compound
- Alkyl iodide
- Alkyl halide
- Alkyl bromide
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 742.6 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,1-Dibromo-3-iodo-2-propanone,1TMS,isomer #1 | C[Si](C)(C)OC(CI)=C(Br)Br | 1587.7 | Semi standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TMS,isomer #1 | C[Si](C)(C)OC(CI)=C(Br)Br | 1438.2 | Standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TMS,isomer #2 | C[Si](C)(C)OC(=CI)C(Br)Br | 1503.3 | Semi standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TMS,isomer #2 | C[Si](C)(C)OC(=CI)C(Br)Br | 1404.7 | Standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CI)=C(Br)Br | 1846.4 | Semi standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CI)=C(Br)Br | 1721.9 | Standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=CI)C(Br)Br | 1771.6 | Semi standard non polar | 33892256 | 1,1-Dibromo-3-iodo-2-propanone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=CI)C(Br)Br | 1670.1 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-0910000000-a850e45b54acf9a56638 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 10V, Positive-QTOF | splash10-0006-0109000000-a92e1e3c302008ab4513 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 20V, Positive-QTOF | splash10-0006-0019000000-b5ce9f8d6688b2e0c415 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 40V, Positive-QTOF | splash10-0fk9-0900000000-dfdaf6f16cb59fc8ab1f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 10V, Negative-QTOF | splash10-000i-0009000000-afe9366546f7b4ebf9bf | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 20V, Negative-QTOF | splash10-014r-0906000000-9045070cc65dfb0652bc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 40V, Negative-QTOF | splash10-014r-0908000000-157f02eb927b2cf226e8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 10V, Negative-QTOF | splash10-000i-0009000000-86a2dfeeab792b908e3a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 20V, Negative-QTOF | splash10-000i-0209000000-c2699e257ba1deee75c8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 40V, Negative-QTOF | splash10-014r-0907000000-e4b403aee105050e140b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 10V, Positive-QTOF | splash10-0006-0009000000-5cd015a570976d851532 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 20V, Positive-QTOF | splash10-0006-0129000000-5055060fd620d6c8dc48 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,1-Dibromo-3-iodo-2-propanone 40V, Positive-QTOF | splash10-00di-0935000000-27fcbd7f1dcae3527751 | 2021-09-24 | Wishart Lab | View Spectrum |
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