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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 17:47:38 UTC |
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Update Date | 2023-02-21 17:21:37 UTC |
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HMDB ID | HMDB0032078 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Dibenzyl ether |
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Description | Dibenzyl ether, also known as benzyl oxide or fema 2371, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). Dibenzyl ether is a sweet, almond, and cherry tasting compound. Dibenzyl ether has been detected, but not quantified, in dills. This could make dibenzyl ether a potential biomarker for the consumption of these foods. |
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Structure | C(OCC1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
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Synonyms | Value | Source |
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[(Benzyloxy)methyl]benzene | ChEBI | 1-Benzyloxymethylbenzene(benzyl ether) | ChEMBL, HMDB | 1,1'-[Oxybis(methylene)]bisbenzene, 9ci | HMDB | Benzyl ether, 8ci | HMDB | Benzyl oxide | HMDB | Dibenzylether | HMDB | FEMA 2371 | HMDB | Phenylmethoxy-methyl-benzene | HMDB |
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Chemical Formula | C14H14O |
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Average Molecular Weight | 198.2604 |
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Monoisotopic Molecular Weight | 198.10446507 |
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IUPAC Name | [(benzyloxy)methyl]benzene |
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Traditional Name | dibenzyl ether |
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CAS Registry Number | 103-50-4 |
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SMILES | C(OCC1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
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InChI Key | MHDVGSVTJDSBDK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzylethers |
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Direct Parent | Benzylethers |
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Alternative Parents | |
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Substituents | - Benzylether
- Ether
- Dialkyl 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 | |
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Ontology |
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Physiological effect | |
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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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 3 - 4 °C | Not Available | Boiling Point | 295.00 to 298.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 0.04 mg/mL at 35 °C | Not Available | LogP | 3.31 | 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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Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-5ea065fac34ad8205a2c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-4b998879e7110e3fac50 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-a69586bedc358d6dc26c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0f96-9000000000-7849b51aa36a013236eb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-5ea065fac34ad8205a2c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-4b998879e7110e3fac50 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0006-9000000000-a69586bedc358d6dc26c | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Dibenzyl ether EI-B (Non-derivatized) | splash10-0f96-9000000000-7849b51aa36a013236eb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-e1a1c9a21b280928259c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dibenzyl ether GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-607d61fe3529d63b1314 | 2015-03-01 | Not Available | 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 - Dibenzyl ether 10V, Positive-QTOF | splash10-0002-4900000000-96ed151c369f8ab891e0 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOF | splash10-0007-9600000000-1524aa5e9db457c0b8eb | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOF | splash10-0006-9000000000-b2a9da47188fb808f12f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOF | splash10-0002-0900000000-781796c125e43286a825 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOF | splash10-0002-3900000000-f79a2ee1beaa9338adc5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOF | splash10-004i-9300000000-cf1367a99e8d4e2077cd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Positive-QTOF | splash10-0006-9300000000-eb1fed92b6d3cd6337ad | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Positive-QTOF | splash10-0006-9000000000-1b00991fd9bbe0e8094a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Positive-QTOF | splash10-0006-9000000000-99d69bcc2159ade68118 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 10V, Negative-QTOF | splash10-0002-2900000000-b42e9f7ef9d707194a92 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 20V, Negative-QTOF | splash10-0006-9000000000-5671d4c535a6553aaf0d | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dibenzyl ether 40V, Negative-QTOF | splash10-0006-9100000000-b365ccacd77c6494c1dc | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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 | FDB008793 |
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KNApSAcK ID | C00029830 |
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Chemspider ID | 21105876 |
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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 | Benzyl |
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METLIN ID | Not Available |
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PubChem Compound | 7657 |
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PDB ID | Not Available |
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ChEBI ID | 87411 |
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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 | rw1012651 |
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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 | - Becker K, Jahrling N, Saghafi S, Weiler R, Dodt HU: Chemical clearing and dehydration of GFP expressing mouse brains. PLoS One. 2012;7(3):e33916. doi: 10.1371/journal.pone.0033916. Epub 2012 Mar 30. [PubMed:22479475 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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