Record Information |
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Version | 1.0 |
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Created at | 2020-04-27 16:16:47 UTC |
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Updated at | 2021-01-04 20:37:43 UTC |
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CannabisDB ID | CDB005400 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | 3-Butylpyridine |
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Description | 3-Butylpyridine, also known as fusarin or mycobacidin, belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Butylpyridine is a strong basic compound and a colorless to pale yellow clear liquid. 3-Butylpyridine has been detected in cocoa butter, orange pericarp oil, orange oil, spearmint oil and tea leaf ( Ref:DOI ). This could make 3-butylpyridine a potential biomarker for the consumption of these foods. 3-Butylpyridine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). |
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Structure | |
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Synonyms | Value | Source |
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1-(3-Pyridyl)butane | HMDB | 3-Butyl-pyridine | HMDB | 3-N-Butylpyridine | HMDB | Fusarin? | HMDB | Fusarinin? | HMDB | Mycobacidin | HMDB |
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Chemical Formula | C9H13N |
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Average Molecular Weight | 135.21 |
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Monoisotopic Molecular Weight | 135.1048 |
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IUPAC Name | 3-butylpyridine |
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Traditional Name | pyridine, 3-butyl- |
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CAS Registry Number | 539-32-2 |
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SMILES | CCCCC1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C9H13N/c1-2-3-5-9-6-4-7-10-8-9/h4,6-8H,2-3,5H2,1H3 |
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InChI Key | QSNMFWFDOFQASV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Not Available |
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Direct Parent | Pyridines and derivatives |
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Alternative Parents | |
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Substituents | - Pyridine
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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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 | Type | Description | Splash Key | View |
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GC-MS | 3-Butylpyridine, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-caeb6174bd8805124c0a | Spectrum | GC-MS | 3-Butylpyridine, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-caeb6174bd8805124c0a | Spectrum | Predicted GC-MS | 3-Butylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-3c35fe22afde897b43b9 | Spectrum | Predicted GC-MS | 3-Butylpyridine, 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-0900000000-7900ad5eb2b369d0f3f9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4900000000-c728347ea6224cdb73b5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-615c01dfaf9c0a314f2e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-81e0d857d0a3e8a6e29c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-92aeb9f6a1534e0be862 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0aru-9800000000-66d2f98fe154329c2cd2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-4cd0d6803306f5174da5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-c29887e1e4fa77cbc4c0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004l-9000000000-436c964c74aad5909ac1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-4900000000-b6d04bde1af8cc758e16 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-5d1dc284536afa582c26 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9100000000-c915a43803cfbc369db8 | 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 | HMDB0032934 |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB010919 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 10414 |
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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 | 10874 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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References |
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General References | Not Available |
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