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 23:03:07 UTC |
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Update Date | 2023-02-21 17:26:04 UTC |
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HMDB ID | HMDB0037792 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene |
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Description | 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene. |
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Structure | CCOC1=C(OC)C=C(\C=C/C)C=C1 InChI=1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3/b6-4- |
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Synonyms | Value | Source |
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2,4-dicyano-N,N-Diisopropyl-1-cubanecarboxamide | HMDB | FEMA 2472 | HMDB | Isoeugenyl ethyl ether | HMDB |
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Chemical Formula | C12H16O2 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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IUPAC Name | 1-ethoxy-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene |
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Traditional Name | 1-ethoxy-2-methoxy-4-[(1Z)-prop-1-en-1-yl]benzene |
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CAS Registry Number | 137138-52-4 |
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SMILES | CCOC1=C(OC)C=C(\C=C/C)C=C1 |
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InChI Identifier | InChI=1S/C12H16O2/c1-4-6-10-7-8-11(14-5-2)12(9-10)13-3/h4,6-9H,5H2,1-3H3/b6-4- |
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InChI Key | AOSKXPFBGRLCEG-XQRVVYSFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Styrene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 63 - 64 °C | 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 IndicesUnderivatized |
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Spectra |
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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-Ethoxy-2-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-0900000000-5b14f7693b3a7f912b66 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 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-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF | splash10-0006-0900000000-b095f843518e9a0170fe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF | splash10-0006-1900000000-fd3fdfb3e4acb3bb35ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF | splash10-00kg-7900000000-7c2c78074ecba66ea952 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF | splash10-0006-0900000000-ae098623950a3f975e0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF | splash10-01oy-0900000000-01d884178d6a6150aae2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF | splash10-0002-2900000000-b7f6d9e4783d29c21222 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Positive-QTOF | splash10-0006-0900000000-df0ab382856ef4a05b60 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Positive-QTOF | splash10-00kf-0900000000-e196de87c7c360e41470 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Positive-QTOF | splash10-00mo-9700000000-5c4338f7d1e00918d0e3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 10V, Negative-QTOF | splash10-01ox-0900000000-0509cf47ace5890d45a7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 20V, Negative-QTOF | splash10-000t-0900000000-185debf44ae85660fe3b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Ethoxy-2-methoxy-4-(1-propenyl)benzene 40V, Negative-QTOF | splash10-0012-2900000000-99abe3be01d6fa77f5ab | 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 | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016936 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 20125466 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 20831169 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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