Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:19 UTC |
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Update date | 2015-07-21 06:48:48 UTC |
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Primary ID | FDB020871 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 57897-70-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H8O2 |
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IUPAC name | 7-methyl-1-benzofuran-2-carbaldehyde |
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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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Isomeric SMILES | CC1=C2OC(C=O)=CC2=CC=C1 |
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Average Molecular Weight | 160.1693 |
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Monoisotopic Molecular Weight | 160.0524295 |
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Classification |
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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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Disposition | Source: Biological location: |
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Role | Biological role: |
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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 | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 74.99%; H 5.03%; O 19.98% | DFC |
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Melting Point | Mp 58-59° | DFC |
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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 | 7-Methyl-2-benzofurancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-1900000000-9e08694aa88a5adde484 | Spectrum | Predicted GC-MS | 7-Methyl-2-benzofurancarboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 7-Methyl-2-benzofurancarboxaldehyde, 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 | splash10-03di-0900000000-2fb2b6d574d8932a880f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0900000000-52137a7f12e4f358c250 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014r-9500000000-b4ca2ca3bcbbd1db6d16 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-a2dc0d3c0b8a3b8cd422 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a59-0900000000-9fa065fe24461bc47e2e | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-1900000000-234383921699d7cedbc1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-0900000000-d6d9605a49c2baeb1b1a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05o0-0900000000-e084f5772e6f2a28cb26 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-9100000000-61a7ca0b481b09be40d1 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-c0c4b3e04b2d5dbfb725 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-c0c4b3e04b2d5dbfb725 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2900000000-8e482c160fc399f0dbe4 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8686554 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10511153 |
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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 | HMDB41009 |
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CRC / DFC (Dictionary of Food Compounds) ID | NDX66-O:NDX66-O |
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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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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 | 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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