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 17:47:21 UTC |
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Update Date | 2023-02-21 17:21:30 UTC |
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HMDB ID | HMDB0032030 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Guaicyl acetate |
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Description | Guaicyl acetate, also known as eucol, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Guaicyl acetate is a sweet, clove, and dry tasting compound. Based on a literature review very few articles have been published on Guaicyl acetate. |
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Structure | InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3 |
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Synonyms | Value | Source |
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Guaicyl acetic acid | Generator | Diarginine-alpha-ketoglutarate | MeSH | Eucol | MeSH | 1-Acetoxy-2-methoxybenzene | HMDB | 2-Acetoxyanisole | HMDB | 2-Methoxyphenyl acetate | HMDB | Acetyl guaiacol | HMDB | FEMA 3687 | HMDB | Guaiacol acetate | HMDB | Guaiacyl acetate | HMDB | O-Acetoxyanisole | HMDB | O-Acetylguaiacol | HMDB | O-Anisyl acetate | HMDB | O-Methoxyphenyl acetate | HMDB | Phenol, 2-methoxy-, 1-acetate | HMDB | Phenol, 2-methoxy-, acetate | HMDB | Phenol, O-methoxy-, acetate | HMDB | Phenol, O-methoxy-, acetate (8ci) | HMDB | 2-Methoxyphenyl acetic acid | Generator |
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Chemical Formula | C9H10O3 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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IUPAC Name | 2-methoxyphenyl acetate |
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Traditional Name | O-methoxyphenyl acetate |
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CAS Registry Number | 613-70-7 |
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SMILES | COC1=CC=CC=C1OC(C)=O |
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InChI Identifier | InChI=1S/C9H10O3/c1-7(10)12-9-6-4-3-5-8(9)11-2/h3-6H,1-2H3 |
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InChI Key | BHJHPYFAYGAPLS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboxylic acid ester
- Carboxylic acid derivative
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- 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 | Solid |
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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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Predicted GC-MS | Predicted GC-MS Spectrum - Guaicyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9800000000-ec63e9aa7cde16c09268 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Guaicyl acetate 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 - Guaicyl acetate 10V, Positive-QTOF | splash10-014i-0900000000-543cf4b7c5535276cdee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Positive-QTOF | splash10-00or-1900000000-73bec9295406b4af5677 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Positive-QTOF | splash10-0pdl-9800000000-e8c134b00f748424e309 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Negative-QTOF | splash10-014i-0900000000-cee42e9c18e3e0428e37 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Negative-QTOF | splash10-0600-1900000000-9c46726a5430d5a7a354 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Negative-QTOF | splash10-0a4l-9800000000-c783108252afae43beae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Negative-QTOF | splash10-014i-2900000000-7c3a681f025af871bc68 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Negative-QTOF | splash10-0a4i-9300000000-9f1da5d1a7a574aa7136 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Negative-QTOF | splash10-052f-9000000000-529e77c0a80ff915def2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 10V, Positive-QTOF | splash10-004i-2900000000-b99ff691602e2d0c47c0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 20V, Positive-QTOF | splash10-056s-5900000000-517bdae6c0660895c6de | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Guaicyl acetate 40V, Positive-QTOF | splash10-0kml-9400000000-0d98a0ed40abcf796d10 | 2021-09-22 | 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 | FDB008730 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 55102 |
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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 | 61155 |
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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 | rw1025261 |
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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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