Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:08 UTC |
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Update date | 2018-05-28 23:28:04 UTC |
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Primary ID | FDB010449 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal |
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Description | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Vanillin 3-(L-menthoxy)propane-1,2-diol acetal. |
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CAS Number | 180964-47-0 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Methoxy-4-[4-[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-1,3-dioxolan-2-yl]-phenol | HMDB | Phenol, 2-methoxy-4-[4-[[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]methyl]-1,3-dioxolan-2-yl]- | manual |
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Predicted Properties | |
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Chemical Formula | C21H32O5 |
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IUPAC name | 2-methoxy-4-[4-({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}methyl)-1,3-dioxolan-2-yl]phenol |
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InChI Identifier | InChI=1S/C21H32O5/c1-13(2)17-7-5-14(3)9-19(17)24-11-16-12-25-21(26-16)15-6-8-18(22)20(10-15)23-4/h6,8,10,13-14,16-17,19,21-22H,5,7,9,11-12H2,1-4H3 |
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InChI Key | ZOGKSXQLOOQXFG-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(O)C=CC(=C1)C1OCC(COC2CC(C)CCC2C(C)C)O1 |
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Average Molecular Weight | 364.4758 |
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Monoisotopic Molecular Weight | 364.224974134 |
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Classification |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Aromatic monoterpenoid
- P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Meta-dioxolane
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Dialkyl ether
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00kg-8913000000-036a5052e289a918456d | Spectrum | Predicted GC-MS | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9521400000-b17e987ce42e5e7950d4 | Spectrum | Predicted GC-MS | Vanillin 3-(L-menthoxy)propane-1,2-diol acetal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0719000000-842f887cdd1574fab112 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05tr-3916000000-58438b5b397405208854 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0609-7900000000-6dd1fb5360412eb89240 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0409000000-c1be73d55ca2c6985338 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0901000000-2ea0541d6bf5ea16e518 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4r-0900000000-0b5d71f80d53fd63b6ce | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-3119000000-8f02bfe2133ec6861bb3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9432000000-605f22536ae54d1c573b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-4910000000-51535508399b24122f5f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0309000000-8e747c345ec322b6d9b0 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01qi-0915000000-408fdb6d9b111674b1ee | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03du-1927000000-cd649462075db1978f48 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9806724 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11631979 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32553 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 3834 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1422351 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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minty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| vanilla |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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