Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:38:28 UTC |
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Update Date | 2023-02-21 17:28:32 UTC |
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HMDB ID | HMDB0041009 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 7-Methyl-2-benzofurancarboxaldehyde |
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Description | 7-Methyl-2-benzofurancarboxaldehyde belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on 7-Methyl-2-benzofurancarboxaldehyde. |
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Structure | InChI=1S/C10H8O2/c1-7-3-2-4-8-5-9(6-11)12-10(7)8/h2-6H,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H8O2 |
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Average Molecular Weight | 160.1693 |
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Monoisotopic Molecular Weight | 160.0524295 |
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IUPAC Name | 7-methyl-1-benzofuran-2-carbaldehyde |
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Traditional Name | 7-methyl-1-benzofuran-2-carbaldehyde |
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CAS Registry Number | 57897-70-8 |
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SMILES | CC1=C2OC(C=O)=CC2=CC=C1 |
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InChI Identifier | InChI=1S/C10H8O2/c1-7-3-2-4-8-5-9(6-11)12-10(7)8/h2-6H,1H3 |
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InChI Key | JXPVJVSXZDJGIZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzofurans |
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Sub Class | Not Available |
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Direct Parent | Benzofurans |
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Alternative Parents | |
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Substituents | - Benzofuran
- Aryl-aldehyde
- Benzenoid
- Heteroaromatic compound
- Furan
- Oxacycle
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-1900000000-9e08694aa88a5adde484 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 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 - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOF | splash10-03di-0900000000-2fb2b6d574d8932a880f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOF | splash10-03di-0900000000-52137a7f12e4f358c250 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOF | splash10-014r-9500000000-b4ca2ca3bcbbd1db6d16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOF | splash10-0a4i-0900000000-a2dc0d3c0b8a3b8cd422 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOF | splash10-0a59-0900000000-9fa065fe24461bc47e2e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOF | splash10-0a59-1900000000-234383921699d7cedbc1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Positive-QTOF | splash10-01q9-0900000000-d6d9605a49c2baeb1b1a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Positive-QTOF | splash10-05o0-0900000000-e084f5772e6f2a28cb26 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Positive-QTOF | splash10-00mo-9100000000-61a7ca0b481b09be40d1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 10V, Negative-QTOF | splash10-001i-0900000000-c0c4b3e04b2d5dbfb725 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 20V, Negative-QTOF | splash10-001i-0900000000-c0c4b3e04b2d5dbfb725 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 7-Methyl-2-benzofurancarboxaldehyde 40V, Negative-QTOF | splash10-001i-2900000000-8e482c160fc399f0dbe4 | 2021-09-25 | 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 | FDB020871 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8686554 |
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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 | 10511153 |
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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 | rw1075191 |
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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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