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 01:20:25 UTC |
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Update Date | 2023-02-21 17:27:11 UTC |
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HMDB ID | HMDB0039803 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone |
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Description | 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone is a coconut, toasted, and tonka tasting compound. Based on a literature review very few articles have been published on 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone. |
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Structure | InChI=1S/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3 |
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Synonyms | Value | Source |
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4,4a,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone | Generator | 4,4Α,5,6-tetrahydro-7-methyl-2(3H)-naphthalenone | Generator | FEMA 3715 | HMDB |
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Chemical Formula | C11H14O |
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Average Molecular Weight | 162.2283 |
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Monoisotopic Molecular Weight | 162.10446507 |
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IUPAC Name | 7-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-one |
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Traditional Name | 7-methyl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one |
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CAS Registry Number | 34545-88-5 |
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SMILES | CC1=CC2=CC(=O)CCC2CC1 |
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InChI Identifier | InChI=1S/C11H14O/c1-8-2-3-9-4-5-11(12)7-10(9)6-8/h6-7,9H,2-5H2,1H3 |
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InChI Key | NGSXTBFUMNXJDK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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 | |
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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 | |
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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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4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone,1TMS,isomer #1 | CC1=CC2=CC(O[Si](C)(C)C)=CCC2CC1 | 1691.3 | Semi standard non polar | 33892256 | 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone,1TMS,isomer #1 | CC1=CC2=CC(O[Si](C)(C)C)=CCC2CC1 | 1609.0 | Standard non polar | 33892256 | 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone,1TBDMS,isomer #1 | CC1=CC2=CC(O[Si](C)(C)C(C)(C)C)=CCC2CC1 | 1922.9 | Semi standard non polar | 33892256 | 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone,1TBDMS,isomer #1 | CC1=CC2=CC(O[Si](C)(C)C(C)(C)C)=CCC2CC1 | 1847.2 | 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 - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a5d-2900000000-7e5f7fce4b4d54ca3284 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 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 - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 10V, Positive-QTOF | splash10-03di-0900000000-105865e4ccee242a41c8 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 20V, Positive-QTOF | splash10-03di-3900000000-14b87620b688981b0a7f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 40V, Positive-QTOF | splash10-0uxr-9200000000-658c680137561ee63467 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 10V, Negative-QTOF | splash10-03di-0900000000-3bd913124c1ba0782750 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 20V, Negative-QTOF | splash10-03di-0900000000-a7c577a0b1c2cc42e875 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 40V, Negative-QTOF | splash10-02am-2900000000-f819c12f7c058cba9222 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 10V, Negative-QTOF | splash10-03di-0900000000-bd5a0b9e0df7744b272c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 20V, Negative-QTOF | splash10-03di-0900000000-be122099fea6b1c8cd8b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 40V, Negative-QTOF | splash10-0a4i-0900000000-7ecd9033a403803c2dd8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 10V, Positive-QTOF | splash10-03di-0900000000-f31b38fed3770188d072 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 20V, Positive-QTOF | splash10-08fr-1900000000-cbed710e4b9918b420c4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,4alpha,5,6-Tetrahydro-7-methyl-2(3H)-naphthalenone 40V, Positive-QTOF | splash10-05r3-7900000000-9346a70a1d48285a74ee | 2021-09-24 | 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 | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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