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 17:47:57 UTC |
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Update Date | 2023-02-21 17:21:37 UTC |
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HMDB ID | HMDB0032118 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Dimethyl-7-octen-3-one |
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Description | 2,6-Dimethyl-7-octen-3-one belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 2,6-Dimethyl-7-octen-3-one. |
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Structure | InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,8-9H,1,6-7H2,2-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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IUPAC Name | 2,6-dimethyloct-7-en-3-one |
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Traditional Name | 2,6-dimethyloct-7-en-3-one |
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CAS Registry Number | 19776-07-9 |
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SMILES | CC(C)C(=O)CCC(C)C=C |
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InChI Identifier | InChI=1S/C10H18O/c1-5-9(4)6-7-10(11)8(2)3/h5,8-9H,1,6-7H2,2-4H3 |
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InChI Key | YKQHXMHPGBDHLV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,6-Dimethyl-7-octen-3-one,1TMS,isomer #1 | C=CC(C)CCC(O[Si](C)(C)C)=C(C)C | 1269.6 | Semi standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TMS,isomer #1 | C=CC(C)CCC(O[Si](C)(C)C)=C(C)C | 1239.9 | Standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TMS,isomer #2 | C=CC(C)CC=C(O[Si](C)(C)C)C(C)C | 1212.2 | Semi standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TMS,isomer #2 | C=CC(C)CC=C(O[Si](C)(C)C)C(C)C | 1213.6 | Standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TBDMS,isomer #1 | C=CC(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C | 1504.1 | Semi standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TBDMS,isomer #1 | C=CC(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C | 1455.8 | Standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TBDMS,isomer #2 | C=CC(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C | 1450.4 | Semi standard non polar | 33892256 | 2,6-Dimethyl-7-octen-3-one,1TBDMS,isomer #2 | C=CC(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C | 1428.4 | 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 - 2,6-Dimethyl-7-octen-3-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0abc-9100000000-b16ff45b73a591b160b2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Dimethyl-7-octen-3-one 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 - 2,6-Dimethyl-7-octen-3-one 10V, Positive-QTOF | splash10-0a4i-2900000000-c1d8d7a05127965beb11 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 20V, Positive-QTOF | splash10-00di-9200000000-8a2e6bb512cb1358508d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 40V, Positive-QTOF | splash10-0q2c-9000000000-90f052f821336fe3475d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 10V, Negative-QTOF | splash10-0udi-1900000000-8e4980f2e51a06d424a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 20V, Negative-QTOF | splash10-0udi-5900000000-c61b9de0cbc536a9fc0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 40V, Negative-QTOF | splash10-014i-9100000000-aeb8a1c8ae1cbdfc681d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 10V, Positive-QTOF | splash10-015l-9100000000-48096bdd149fd6b2885c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 20V, Positive-QTOF | splash10-00lu-9000000000-9495b500a7aebd4dec07 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 40V, Positive-QTOF | splash10-05mo-9000000000-0c3a74d8e3467db8c972 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 10V, Negative-QTOF | splash10-0udi-0900000000-1749f20259972aa03596 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 20V, Negative-QTOF | splash10-014r-9600000000-15a8347d04d3b8053450 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Dimethyl-7-octen-3-one 40V, Negative-QTOF | splash10-05mx-9000000000-1610801de75b04cccb40 | 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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