| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:44:15 UTC |
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| Updated at | 2021-01-04 18:49:08 UTC |
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| CannabisDB ID | CDB005673 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 2-Methyl-5-propionylfuran |
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| Description | 2-Methyl-5-propionylfuran or 5-Methyl-2-propionylfuran is one of several structural isomers of methyl-5-propionylfuran which is substituted by one methyl group at different positions of the furan ring and propyl ketone. 2-Methyl-5-propionylfuran belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Methylpropionylfurans are found in cannabis smoke. 2-Methyl-5-propionylfuran 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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| 1-(5-Methyl-2-furanyl)-1-propanone | ChEBI | | 1-(5-Methyl-2-furyl)-1-propanone | ChEBI | | 1-(5-Methyl-2-furyl)propan-1-one | ChEBI | | 2-Methyl-5-propionyl-furan | ChEBI | | 5-Methyl-2-propionylfuran | ChEBI |
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| Chemical Formula | C8H10O2 |
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| Average Molecular Weight | 138.17 |
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| Monoisotopic Molecular Weight | 138.0681 |
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| IUPAC Name | 1-(5-methylfuran-2-yl)propan-1-one |
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| Traditional Name | 1-(5-methylfuran-2-yl)propan-1-one |
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| CAS Registry Number | 10599-69-6 |
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| SMILES | CCC(=O)C1=CC=C(C)O1 |
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| InChI Identifier | InChI=1S/C8H10O2/c1-3-7(9)8-5-4-6(2)10-8/h4-5H,3H2,1-2H3 |
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| InChI Key | BXLPZYAVKVFXEO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Aryl alkyl ketones |
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| Alternative Parents | |
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| Substituents | - Aryl alkyl ketone
- Heteroaromatic compound
- Furan
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Ontology |
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|
Not Available | | Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | 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 | Not Available |
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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 | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | Not Available | 2020-06-30 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | Not Available | 2020-06-30 | 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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| Not Available |
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| External Links |
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| HMDB ID | Not Available |
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| DrugBank ID | Not Available |
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| Phenol Explorer Compound ID | Not Available |
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| FoodDB ID | Not Available |
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| KNApSAcK ID | Not Available |
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| Chemspider ID | 74682 |
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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 | 82757 |
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| PDB ID | Not Available |
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| ChEBI ID | 167764 |
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| References |
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| General References | Not Available |
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