Record Information |
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Version | 1.0 |
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Created at | 2020-03-19 00:50:25 UTC |
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Updated at | 2020-12-07 19:07:39 UTC |
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CannabisDB ID | CDB000673 |
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Secondary Accession Numbers | Not Available |
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Cannabis Compound Identification |
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Common Name | Toluene |
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Description | Toluene, also known as methylbenzene or toluol, belongs to the class of organic compounds known as toluenes. Although toluene has been detected in all living species, ranging from bacteria to humans, its main application is as a solvent for many industrial products, such as glues, paints, veterinary drugs, insecticides and agrochemicals. Toluene is a compound constituted by a benzene ring bearing a methyl group. In veterinary, toluene is used for the removal of ascarids (Toxocara canis and Toxascaris leonina) and hookworms (Ancylostoma caninum and Uncinaria stenocephala) and as an aid in removing tapeworms (Taenia pisiformis, Dipylidium caninum, and Echinococcus granulosus) from dogs and cats. Toluene is a sweet and paint tasting compound. Toluene is found in the highest concentration within several different plant sources, such as black walnuts, rosemaries, and corianders. Toluene has also been detected, but not quantified, in several different foods, such as prickly pears, citrus, yellow bell peppers, apples, and garden tomato. It has also been detected as a volatile component of cannabis plants (PMID: 26657499 ). |
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Structure | |
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Synonyms | Value | Source |
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Methylbenzene | ChEBI | Phenylmethane | ChEBI | Toluen | ChEBI | Toluol | ChEBI | Methyl-benzene | HMDB | Methylbenzene, 9ci | HMDB | Methylbenzol | HMDB | Monomethyl benzene | HMDB | Phenyl-methane | HMDB |
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Chemical Formula | C7H8 |
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Average Molecular Weight | 92.14 |
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Monoisotopic Molecular Weight | 92.0626 |
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IUPAC Name | toluene |
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Traditional Name | toluene |
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CAS Registry Number | 3101-08-4 |
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SMILES | CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
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InChI Key | YXFVVABEGXRONW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Toluenes |
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Direct Parent | Toluenes |
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Alternative Parents | |
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Substituents | - Toluene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Indirect biological role: Environmental role: Industrial application: Biological role: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | -95 °C | Not Available | Boiling Point | 111 °C | Wikipedia | Water Solubility | 0.53 mg/mL at 25 °C | Not Available | logP | 2.73 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-93f195a62ea6129f7e07 | 2014-09-20 | View Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-21366c9a473a72238c27 | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-52239a45c9c9b566eb6b | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9484aa3a95c9d0168f91 | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-40a95d60297275bbf5b7 | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-21366c9a473a72238c27 | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-52239a45c9c9b566eb6b | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9484aa3a95c9d0168f91 | Spectrum | GC-MS | Toluene, non-derivatized, GC-MS Spectrum | splash10-0006-9200000000-40a95d60297275bbf5b7 | Spectrum | Predicted GC-MS | Toluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-4e58dd253dfd47768489 | Spectrum | Predicted GC-MS | Toluene, 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 | splash10-0006-9000000000-1f40b8989b6d02b683a7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-55a3cd8f1a8934fefca2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-32369d8d8789022995d6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-ac6c69ea19d94fcc4bef | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-ac6c69ea19d94fcc4bef | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-65b85e7431f79c0337cf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9000000000-6c595507c6d341fba2bb | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-874dba65aad314ac5cbd | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-016r-9000000000-38f2d3fc1e4ca15d775c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-5671d4c535a6553aaf0d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-5671d4c535a6553aaf0d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-d6e15df8624d98b1dd9c | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | | Spectrum |
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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 | |
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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 | HMDB0034168 |
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DrugBank ID | DB11558 |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | FDB012454 |
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KNApSAcK ID | C00051588 |
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Chemspider ID | 1108 |
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KEGG Compound ID | C01455 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Toluene |
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METLIN ID | Not Available |
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PubChem Compound | 1140 |
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PDB ID | MBN |
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ChEBI ID | 17578 |
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References |
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General References | - Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
- Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]
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