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 02:59:38 UTC |
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Update Date | 2023-02-21 17:28:39 UTC |
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HMDB ID | HMDB0041326 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Dimethoxymethyl)benzene |
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Description | (Dimethoxymethyl)benzene, also known as benzaldehyde dimethyl acetal or alpha,alpha-dimethoxytoluene, belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene)(Dimethoxymethyl)benzene is an almond, floral, and fruity tasting compound. (Dimethoxymethyl)benzene has been detected, but not quantified, in green vegetables and potato. This could make (dimethoxymethyl)benzene a potential biomarker for the consumption of these foods. |
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Structure | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
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Synonyms | Value | Source |
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(Dimethoxymethyl)-benzene | HMDB | alpha,alpha-Dimethoxy-toluene | HMDB | alpha,alpha-Dimethoxytoluene | HMDB, MeSH | Benzaldehyde dimethyl acetal | HMDB | Benzaldehyde dimethylacetal | HMDB | Benzaldehyde, dimethyl acetal | HMDB | Dimethoxy-methyl-benzene | HMDB | Dimethoxymethylbenzene | HMDB | Dimethoxyphenylmethane | HMDB | FEMA 2128 | HMDB |
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Chemical Formula | C9H12O2 |
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Average Molecular Weight | 152.1904 |
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Monoisotopic Molecular Weight | 152.083729628 |
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IUPAC Name | (dimethoxymethyl)benzene |
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Traditional Name | α,α-dimethoxytoluene |
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CAS Registry Number | 1125-88-8 |
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SMILES | COC(OC)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
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InChI Key | HEVMDQBCAHEHDY-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
- Acetal
- 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 | |
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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 | |
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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 - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-05i0-6900000000-55139b3f0df693da0a3f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-00di-7900000000-8b224c0b098080453d7d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-00di-9800000000-d382827cc5fa8b6398b4 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-05i0-6900000000-55139b3f0df693da0a3f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-00di-7900000000-8b224c0b098080453d7d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (Dimethoxymethyl)benzene EI-B (Non-derivatized) | splash10-00di-9800000000-d382827cc5fa8b6398b4 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Dimethoxymethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6900000000-20bb07a831904900df67 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Dimethoxymethyl)benzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-00di-6900000000-d29b512e0fc54340793b | 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 - (Dimethoxymethyl)benzene 10V, Positive-QTOF | splash10-0udi-0900000000-1eb93cad6a95dd9ea80e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 20V, Positive-QTOF | splash10-0udi-0900000000-87b58c614f9c2ef064d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 40V, Positive-QTOF | splash10-0ukc-9400000000-142d834286b3645541f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 10V, Negative-QTOF | splash10-0udi-0900000000-255fce69934cea606b8b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 20V, Negative-QTOF | splash10-0udi-0900000000-a0b9d41b4329bb69031f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 40V, Negative-QTOF | splash10-0uy0-5900000000-6f622f6c14a286d73471 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 10V, Negative-QTOF | splash10-0ufr-5900000000-eb171ed4762a4a7b5f59 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 20V, Negative-QTOF | splash10-004i-9300000000-0005e3760e27b3fdb128 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 40V, Negative-QTOF | splash10-004i-9100000000-799792ea8356c9eecec3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 10V, Positive-QTOF | splash10-0006-9200000000-50cc0c1f5ea6169a9182 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 20V, Positive-QTOF | splash10-0006-9000000000-5e129c3f21a6ef88372b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Dimethoxymethyl)benzene 40V, Positive-QTOF | splash10-0006-9000000000-6640816efab775880109 | 2021-09-24 | 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+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 | FDB021246 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 56163 |
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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 | 62375 |
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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 | rw1022451 |
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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 | - Komori T, Miyahara S, Yamamoto M, Matsumoto T, Zhang K, Nakagawa M, Nomura S, Motomura E, Shiroyama T, Okazaki Y: Effects of odorants on the hypothalamic-pituitary-adrenal axis and interleukin-6 (IL-6) and IL-6 receptor mRNA expression in rat hypothalamus after restraint stress. Chem Senses. 2003 Nov;28(9):767-71. [PubMed:14654444 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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