Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:47:14 UTC |
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Updated at | 2021-01-04 18:49:10 UTC |
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CannabisDB ID | CDB005703 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 2-Methylbenzoxazole |
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Description | 2-Methylbenzoxazole or 2-Methyl-1,3-benzoxazole is a methylated derivative of benzoxazole in which the methyl substituent positioning at C-2 of the oxazole ring. 2-Methylbenzoxazole belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring. Oxazole is a five-membered aromatic ring with a nitrogen and an oxygen atom at the 1- and 3-position, respectively. 2-Methyl-1,3-benzoxazole is one of several structural isomers of methylbenzoxazole wherein the methyl group is substituted at different positions of benzoxazole. 2-Methyl-1,3-benzoxazole is a burnt, capers or meaty tasting compound and a flavouring agent. Methylbenzoxazoles are found in marijuana (cannabis) smoke. 2-Methylbenzoxazole is formed during the combustion of cannabis ( Ref:DOI ). |
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Structure | |
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Synonyms | Value | Source |
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2-Methylbenzoxazol | ChEBI | 2-Methyl-1,3-benzoxazole | HMDB | 2-Methyl-benzoxazole | HMDB | 2-Methylbenzoxazole | HMDB |
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Chemical Formula | C8H7NO |
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Average Molecular Weight | 133.15 |
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Monoisotopic Molecular Weight | 133.0528 |
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IUPAC Name | 2-methyl-1,3-benzoxazole |
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Traditional Name | 2-methylbenzoxazole |
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CAS Registry Number | 95-21-6 |
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SMILES | CC1=NC2=CC=CC=C2O1 |
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InChI Identifier | InChI=1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 |
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InChI Key | DQSHFKPKFISSNM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzoxazoles |
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Sub Class | Not Available |
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Direct Parent | Benzoxazoles |
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Alternative Parents | |
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Substituents | - Benzoxazole
- Benzenoid
- Heteroaromatic compound
- Oxazole
- Azole
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 9.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | logP | Not Available | Not Available |
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Predicted Properties | [] |
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Spectra |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 2-Methylbenzoxazole, non-derivatized, GC-MS Spectrum | splash10-001i-8900000000-b666d088b79a32fd2d96 | Spectrum | GC-MS | 2-Methylbenzoxazole, non-derivatized, GC-MS Spectrum | splash10-001i-8900000000-b666d088b79a32fd2d96 | Spectrum | Predicted GC-MS | 2-Methylbenzoxazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-2900000000-05ff1aae72520b8c4423 | Spectrum | Predicted GC-MS | 2-Methylbenzoxazole, 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 | splash10-001i-0900000000-09c37808c6aa56383b79 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-0079ec661f6395c38b65 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-6900000000-c49c16e6f346664ddfc2 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-c179b69f846bf2ef9f75 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-7c6ea383806a106b7f12 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kai-5900000000-ece0b79ecf6c4fa33eb5 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-a956a3a0009c6965897a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-a956a3a0009c6965897a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a59-1900000000-0d9d30fa273af1708c93 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-ac524f6f858437766e2f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-ca131b0a1ae575b1c555 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-9800000000-ea168fd3f994c6582869 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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Pathways |
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Pathways | Not Available |
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Protein Targets |
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Enzymes | Not Available |
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Transporters | Not Available |
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Metal Bindings | Not Available |
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Receptors | Not Available |
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Transcriptional Factors | Not Available |
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Concentrations Data |
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External Links |
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HMDB ID | HMDB0032390 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB009816 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 6955 |
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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 | 7225 |
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PDB ID | Not Available |
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ChEBI ID | 51603 |
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References |
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General References | Not Available |
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