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 17:50:27 UTC |
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Update Date | 2022-03-07 02:53:23 UTC |
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HMDB ID | HMDB0032552 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Vanillin 1,2-butylene glycol acetal |
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Description | Vanillin 1,2-butylene glycol acetal belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review a significant number of articles have been published on Vanillin 1,2-butylene glycol acetal. |
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Structure | COC1=C(O)C=CC(=C1)C1OC(C)C(C)O1 InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C12H16O4 |
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Average Molecular Weight | 224.253 |
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Monoisotopic Molecular Weight | 224.104859 |
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IUPAC Name | 4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol |
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Traditional Name | 4-(4,5-dimethyl-1,3-dioxolan-2-yl)-2-methoxyphenol |
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CAS Registry Number | 63253-24-7 |
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SMILES | COC1=C(O)C=CC(=C1)C1OC(C)C(C)O1 |
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InChI Identifier | InChI=1S/C12H16O4/c1-7-8(2)16-12(15-7)9-4-5-10(13)11(6-9)14-3/h4-8,12-13H,1-3H3 |
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InChI Key | JZJHVHUFPUYAJF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Meta-dioxolane
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Ether
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - Vanillin 1,2-butylene glycol acetal GC-MS (Non-derivatized) - 70eV, Positive | splash10-05dr-4920000000-46c7501dcce7592ec7c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vanillin 1,2-butylene glycol acetal GC-MS (1 TMS) - 70eV, Positive | splash10-0khc-4290000000-ce3f9e7c0cacdd6d4a6a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vanillin 1,2-butylene glycol acetal GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Vanillin 1,2-butylene glycol acetal 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 - Vanillin 1,2-butylene glycol acetal 10V, Positive-QTOF | splash10-004i-1190000000-f621d07fea9a6907acea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 20V, Positive-QTOF | splash10-004i-3590000000-c2cb3110a6169ffbf2f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 40V, Positive-QTOF | splash10-0kmr-6900000000-a5633bb35ff6e7e93091 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 10V, Negative-QTOF | splash10-00di-0190000000-cc2352de81bb57ad32a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 20V, Negative-QTOF | splash10-00di-2590000000-b0cef09ddaa6c2430d93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 40V, Negative-QTOF | splash10-056s-2900000000-bb109cd28fba76ea9417 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 10V, Positive-QTOF | splash10-004r-0960000000-9c047fbb1d433cbc23db | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 20V, Positive-QTOF | splash10-0kii-1900000000-9f6038492f9e76a222d2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 40V, Positive-QTOF | splash10-0a4r-4900000000-4e1fdbb9ee0a36d39805 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 10V, Negative-QTOF | splash10-00di-0090000000-257e1b163803efb18296 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 20V, Negative-QTOF | splash10-00dl-2930000000-abaa82f32acec97e3f97 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Vanillin 1,2-butylene glycol acetal 40V, Negative-QTOF | splash10-0kml-8930000000-82c3f373afd28cf198bd | 2021-09-24 | Wishart Lab | View Spectrum |
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