Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:07:29 UTC |
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Update date | 2020-02-24 19:10:47 UTC |
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Primary ID | FDB007192 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Methoxybenzaldehyde |
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Description | Anisaldehyde, or anisic aldehyde, is an organic compound that consists of a benzene ring substituted with an aldehyde and a methoxy group. It is a clear colorless liquid with a strong aroma. It comes in 3 varieties, ortho, meta, and para in which the two functional groups (methoxy and aldehyde) are alpha, beta, and gamma, respectively to each other. The unmodified term anisaldehyde generally refers to the para isomer. Anisaldehyde is found in anise, from which it gets its name. It is similar in structure to vanillin. |
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CAS Number | 591-31-1 |
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Structure | |
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Synonyms | Synonym | Source |
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3-Anisaldehyde | ChEBI | m-Anisaldehyde | ChEBI | m-Methoxybenzaldehyde | ChEBI | Meta-anisaldehyde | ChEBI | Meta-methoxybenzaldehyde | ChEBI | Metamethoxybenzaldehyde | ChEBI | 3-Methoxy-benzaldehyde | ChEMBL, HMDB | m-Anisaldehyde, 8ci | HMDB | m-Anisic aldehyde | HMDB | Benzaldehyde, 3-methoxy- | biospider | m-Anisaldehyde, 8CI | biospider |
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Predicted Properties | |
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Chemical Formula | C8H8O2 |
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IUPAC name | 3-methoxybenzaldehyde |
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InChI Identifier | InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 |
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InChI Key | WMPDAIZRQDCGFH-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(C=O)=CC=C1 |
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Average Molecular Weight | 136.1479 |
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Monoisotopic Molecular Weight | 136.0524295 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). |
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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 | Benzoyl derivatives |
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Direct Parent | Benzoyl derivatives |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Phenol ether
- Benzoyl
- Benzaldehyde
- Anisole
- Aryl-aldehyde
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- 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 | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 70.58%; H 5.92%; O 23.50% | CCD |
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Melting Point | Not Available | |
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Boiling Point | Bp 30 125 ° Bp 3 88 - 90 ° | CCD |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | p Ka14.61 ( 25° , hydrate, 1% EtOH) | CCD |
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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 | d 20 41.12 | CCD |
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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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GC-MS | 3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-000i-2900000000-9f5cfeb0078b71478646 | Spectrum | GC-MS | 3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-000i-9800000000-8c6402d697d352358d8e | Spectrum | GC-MS | 3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-000i-2900000000-9f5cfeb0078b71478646 | Spectrum | GC-MS | 3-Methoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-000i-9800000000-8c6402d697d352358d8e | Spectrum | Predicted GC-MS | 3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-059i-5900000000-388ad11af54a4491c500 | Spectrum | Predicted GC-MS | 3-Methoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3-Methoxybenzaldehyde, 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 | splash10-000i-0900000000-62f002eae16fe3df5e68 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-0900000000-84f3e0d87c95fb96d260 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ue9-9200000000-d5c4904d1894da0930bd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-e5a9b53dddddfa07386d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-c0f50ae930e7b4831497 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kdi-9200000000-043b79d2a69ed5945403 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-85183aae6dd12de03af0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-0900000000-da4dcfe23b1bc889a555 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pdl-9100000000-be987e71c16b016a2eaa | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-0900000000-039acf4403c9b4099eec | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-7900000000-494739f0db1b13dbd4fe | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-2e59809a26658357f2f6 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21106184 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11569 |
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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 | HMDB31459 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCR54-O:FCR54-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | 3-METHOXYBENZALDEHYDE |
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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 | rw1039091 |
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SuperScent ID | Not Available |
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Wikipedia ID | Anisaldehyde |
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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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anisic |
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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