Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-11-28 09:41:36 UTC |
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Update Date | 2023-02-21 17:29:12 UTC |
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HMDB ID | HMDB0059683 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl |
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Description | 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=CC2=C(C=C1C)C(C)(C)CC2=O InChI=1S/C13H16O/c1-8-5-10-11(6-9(8)2)13(3,4)7-12(10)14/h5-6H,7H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C13H16O |
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Average Molecular Weight | 188.2655 |
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Monoisotopic Molecular Weight | 188.120115134 |
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IUPAC Name | 3,3,5,6-tetramethyl-2,3-dihydro-1H-inden-1-one |
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Traditional Name | 3,3,5,6-tetramethyl-2H-inden-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC2=C(C=C1C)C(C)(C)CC2=O |
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InChI Identifier | InChI=1S/C13H16O/c1-8-5-10-11(6-9(8)2)13(3,4)7-12(10)14/h5-6H,7H2,1-4H3 |
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InChI Key | BXABKFVJTUQBMS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Indanes |
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Sub Class | Indanones |
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Direct Parent | Indanones |
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Alternative Parents | |
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Substituents | - Indanone
- Aryl alkyl ketone
- Aryl ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | Solid |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl | CC1=CC2=C(C=C1C)C(C)(C)CC2=O | 2200.8 | Standard polar | 33892256 | 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl | CC1=CC2=C(C=C1C)C(C)(C)CC2=O | 1507.8 | Standard non polar | 33892256 | 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl | CC1=CC2=C(C=C1C)C(C)(C)CC2=O | 1537.6 | 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 - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ds-0900000000-cef540396cb302f11458 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 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-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Positive-QTOF | splash10-000i-0900000000-e76fbb3ed9517842679d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Positive-QTOF | splash10-01p9-0900000000-2fb33454e617ad8a8565 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Positive-QTOF | splash10-0piv-2900000000-902cb72a09731498e712 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Negative-QTOF | splash10-000i-0900000000-9595cf9432936792245f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Negative-QTOF | splash10-000i-0900000000-19c50b0a3549d4a29d5f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Negative-QTOF | splash10-0006-3900000000-61a9c3e9b7fbe392ff62 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Positive-QTOF | splash10-000i-0900000000-a002b0ccda7639487450 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Positive-QTOF | splash10-0a4l-2900000000-a143008d7cfd39395220 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Positive-QTOF | splash10-0ufu-4900000000-d25c7af62542df8ac770 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 10V, Negative-QTOF | splash10-000i-0900000000-4850160574ab8297ee1f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 20V, Negative-QTOF | splash10-000i-0900000000-0c7d927d018ce1d8814a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-H-Inden-1-one,2,3-dihydro-3,3,5,6-tetramethyl 40V, Negative-QTOF | splash10-067i-0900000000-4521f831e90c992b9212 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum |
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