Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:48:37 UTC |
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Update Date | 2022-03-07 02:53:17 UTC |
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HMDB ID | HMDB0032230 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Dimethyl-1,3-dioxolane |
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Description | 2,4-Dimethyl-1,3-dioxolane belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 2,4-Dimethyl-1,3-dioxolane. |
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Structure | InChI=1S/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3 |
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Synonyms | Value | Source |
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1,3-Dioxolane, 2,4-dimethyl, cis | HMDB | 1,3-Dioxolane, 2,4-dimethyl, trans | HMDB |
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Chemical Formula | C5H10O2 |
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Average Molecular Weight | 102.1317 |
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Monoisotopic Molecular Weight | 102.068079564 |
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IUPAC Name | 2,4-dimethyl-1,3-dioxolane |
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Traditional Name | 2,4-dimethyl-1,3-dioxolane |
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CAS Registry Number | 3390-12-3 |
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SMILES | CC1COC(C)O1 |
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InChI Identifier | InChI=1S/C5H10O2/c1-4-3-6-5(2)7-4/h4-5H,3H2,1-2H3 |
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InChI Key | ROSFUFIOLRQOON-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxolanes |
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Sub Class | 1,3-dioxolanes |
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Direct Parent | 1,3-dioxolanes |
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Alternative Parents | |
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Substituents | - Meta-dioxolane
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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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 | Not Available | Not Available | 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 IndicesUnderivatized |
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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 - 2,4-Dimethyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9000000000-5b33a09d73b181061fe9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 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 - 2,4-Dimethyl-1,3-dioxolane 10V, Negative-QTOF | splash10-0udi-0900000000-f852035ab46960b33133 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 20V, Negative-QTOF | splash10-0udi-5900000000-5f9f4c1755c9ce74140f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 40V, Negative-QTOF | splash10-0006-9000000000-b7a14ac9ee5b1f0b19be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 10V, Negative-QTOF | splash10-0a4i-9100000000-44a3fc028392379af638 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 20V, Negative-QTOF | splash10-052f-9100000000-bf2486aae0ac67b698b4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 40V, Negative-QTOF | splash10-052f-9000000000-8c507ce40d34bbfa5243 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 10V, Positive-QTOF | splash10-0udi-1900000000-8878abb8d9e9896763fa | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 20V, Positive-QTOF | splash10-0udi-5900000000-1df670fc79ad4e46382f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 40V, Positive-QTOF | splash10-056r-9000000000-661e2de0474bfe347d4d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 10V, Positive-QTOF | splash10-0pbd-9100000000-8aa67c37ae81c9ec6a7d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 20V, Positive-QTOF | splash10-0006-9000000000-00762264cf8ad5195d3b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Dimethyl-1,3-dioxolane 40V, Positive-QTOF | splash10-0006-9000000000-3bf4cbc7f58dfaef4df4 | 2021-09-24 | Wishart Lab | View Spectrum |
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