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 17:34:07 UTC |
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Update Date | 2022-03-07 02:52:23 UTC |
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HMDB ID | HMDB0030006 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene |
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Description | 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene. |
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Structure | CC1(C)CCC2(O1)OC(C)(C)C=C2 InChI=1S/C11H18O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5,7H,6,8H2,1-4H3 |
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Synonyms | Value | Source |
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2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-8-ene | HMDB |
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Chemical Formula | C11H18O2 |
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Average Molecular Weight | 182.2594 |
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Monoisotopic Molecular Weight | 182.13067982 |
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IUPAC Name | 2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene |
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Traditional Name | 2,2,7,7-tetramethyl-1,6-dioxaspiro[4.4]non-3-ene |
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CAS Registry Number | 15031-05-7 |
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SMILES | CC1(C)CCC2(O1)OC(C)(C)C=C2 |
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InChI Identifier | InChI=1S/C11H18O2/c1-9(2)5-7-11(12-9)8-6-10(3,4)13-11/h5,7H,6,8H2,1-4H3 |
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InChI Key | AKLWIMZXBONTDH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. |
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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 | Ethers |
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Direct Parent | Ketals |
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Alternative Parents | |
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Substituents | - Ketal
- Tetrahydrofuran
- Dihydrofuran
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene | CC1(C)CCC2(O1)OC(C)(C)C=C2 | 1282.2 | Standard polar | 33892256 | 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene | CC1(C)CCC2(O1)OC(C)(C)C=C2 | 1123.0 | Standard non polar | 33892256 | 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene | CC1(C)CCC2(O1)OC(C)(C)C=C2 | 1142.9 | Semi 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 - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene GC-MS (Non-derivatized) - 70eV, Positive | splash10-05xr-9200000000-ad2213fe92ac1fc1c3ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 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 - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF | splash10-001i-1900000000-798b57be31fab40659bc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF | splash10-001i-1900000000-e77189d8e3293c28b39d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF | splash10-0gb9-9000000000-2d05dbbba0cd380bb9d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF | splash10-001i-1900000000-d186dcfe8ab5c0ae5d47 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF | splash10-001i-2900000000-df08f004e63305b672b8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF | splash10-014i-9200000000-84bf1bb67e80345dd802 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Positive-QTOF | splash10-001i-0900000000-b61271b9503326e443eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Positive-QTOF | splash10-05ow-9400000000-6bfb9aa29310695c807c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Positive-QTOF | splash10-00kf-9100000000-004279480075f793a47a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 10V, Negative-QTOF | splash10-001i-0900000000-a744a40af5086c023243 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 20V, Negative-QTOF | splash10-001i-1900000000-ed0771ff6d5effd35691 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]non-3-ene 40V, Negative-QTOF | splash10-0a59-9200000000-57ac8408cf6496510a3f | 2021-09-22 | Wishart Lab | View Spectrum |
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