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 17:32:13 UTC |
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Update Date | 2023-02-21 17:19:05 UTC |
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HMDB ID | HMDB0029714 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4,5-Dihydro-1-benzoxepin-3(2H)-one |
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Description | 4,5-Dihydro-1-benzoxepin-3(2H)-one belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). Based on a literature review very few articles have been published on 4,5-Dihydro-1-benzoxepin-3(2H)-one. |
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Structure | InChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2 |
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Synonyms | Not Available |
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Chemical Formula | C10H10O2 |
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Average Molecular Weight | 162.1852 |
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Monoisotopic Molecular Weight | 162.068079564 |
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IUPAC Name | 2,3,4,5-tetrahydro-1-benzoxepin-3-one |
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Traditional Name | 4,5-dihydro-2H-1-benzoxepin-3-one |
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CAS Registry Number | 35783-10-9 |
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SMILES | O=C1CCC2=CC=CC=C2OC1 |
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InChI Identifier | InChI=1S/C10H10O2/c11-9-6-5-8-3-1-2-4-10(8)12-7-9/h1-4H,5-7H2 |
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InChI Key | KKXKJOBVUSXAFR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxepines |
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Sub Class | Not Available |
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Direct Parent | Benzoxepines |
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Alternative Parents | |
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Substituents | - Benzoxepine
- Alkyl aryl ether
- Benzenoid
- Cyclic ketone
- Ketone
- Oxacycle
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 | |
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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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4,5-Dihydro-1-benzoxepin-3(2H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1=COC2=CC=CC=C2CC1 | 1581.3 | Semi standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TMS,isomer #1 | C[Si](C)(C)OC1=COC2=CC=CC=C2CC1 | 1427.5 | Standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TMS,isomer #2 | C[Si](C)(C)OC1=CCC2=CC=CC=C2OC1 | 1599.5 | Semi standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TMS,isomer #2 | C[Si](C)(C)OC1=CCC2=CC=CC=C2OC1 | 1429.3 | Standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=COC2=CC=CC=C2CC1 | 1846.5 | Semi standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=COC2=CC=CC=C2CC1 | 1644.8 | Standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CCC2=CC=CC=C2OC1 | 1865.9 | Semi standard non polar | 33892256 | 4,5-Dihydro-1-benzoxepin-3(2H)-one,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CCC2=CC=CC=C2OC1 | 1645.8 | 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 - 4,5-Dihydro-1-benzoxepin-3(2H)-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0230-0900000000-b0e3c771d59eeb78465e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-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 - 4,5-Dihydro-1-benzoxepin-3(2H)-one 10V, Positive-QTOF | splash10-03dj-0900000000-465f8a28453977e4e88a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 20V, Positive-QTOF | splash10-01ot-0900000000-c14b77c6fb6441191fa4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 40V, Positive-QTOF | splash10-0zfr-6900000000-7a64df22b0974d011384 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 10V, Negative-QTOF | splash10-03di-0900000000-f42c2fbb5e6bd3f263f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 20V, Negative-QTOF | splash10-03di-1900000000-205af5e65516d3b5fd4d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 40V, Negative-QTOF | splash10-0006-9300000000-15932b680721624b24b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 10V, Positive-QTOF | splash10-03di-0900000000-4b6865a114b5e7ae06e7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 20V, Positive-QTOF | splash10-03di-1900000000-64b4f4978bc60748b0a6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 40V, Positive-QTOF | splash10-0f9f-9600000000-26b575483ed824e456dc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 10V, Negative-QTOF | splash10-03di-0900000000-4d3d221c51bdf4e740a2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 20V, Negative-QTOF | splash10-01ox-5900000000-e26836c7993cf523352c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-benzoxepin-3(2H)-one 40V, Negative-QTOF | splash10-00kf-7900000000-1729d526241873df5493 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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