| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:09:51 UTC |
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| Update date | 2019-11-26 03:21:43 UTC |
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| Primary ID | FDB030390 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3,5-dimethoxyphenol |
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| Description | 3,5-dimethoxyphenol, also known as phloroglucinol dimethyl ether or taxicatigenin, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3,5-dimethoxyphenol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3,5-dimethoxyphenol can be found in a number of food items such as half-highbush blueberry, pot marjoram, chestnut, and chervil, which makes 3,5-dimethoxyphenol a potential biomarker for the consumption of these food products. 3,5-dimethoxyphenol can be found primarily in urine. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C8H10O3 |
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| IUPAC name | 3,5-dimethoxyphenol |
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| InChI Identifier | InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3 |
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| InChI Key | XQDNFAMOIPNVES-UHFFFAOYSA-N |
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| Isomeric SMILES | COC1=CC(OC)=CC(O)=C1 |
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| Average Molecular Weight | 154.1632 |
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| Monoisotopic Molecular Weight | 154.062994186 |
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| Classification |
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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 | - M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen 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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| Disposition | Biological location: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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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 | 3,5-dimethoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udi-0900000000-6ffc61bab3cb0daf06a4 | Spectrum | | Predicted GC-MS | 3,5-dimethoxyphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03k9-7970000000-5fec4139089a0e2011a5 | Spectrum | | Predicted GC-MS | 3,5-dimethoxyphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3,5-dimethoxyphenol, 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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| MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-9000000000-dd3b3735bcca8e69a630 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-052b-7900000000-eacd2590827ce881ca00 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-06b711f0dc96bdfc5673 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Positive | splash10-06r2-6900000000-62834705b287ef331bdb | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-cbb9850ac89acafe6fef | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 40V, Positive | splash10-066s-9000000000-7e6892e595be5d70e9ca | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-052s-4900000000-61963bee977e4ea4b996 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-8ea3f0e77e96fb0968d5 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-0f6t-9000000000-35d5e5055c7b6adcf6d4 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-ffd8ef068282d660a5a6 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-531fc72bb729b51b9353 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9800000000-81c47001436a79575010 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-f4547a36e0b6f212d68c | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-1900000000-90b6b285e82384859fd5 | 2015-05-27 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-c7ac2ee075cdab19e48d | 2015-05-27 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | Not Available |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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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| 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 | Not Available |
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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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