| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-19 00:49:24 UTC |
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| Updated at | 2020-11-18 16:35:23 UTC |
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| CannabisDB ID | CDB000658 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | Pentamethylbenzene |
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| Description | Pentamethylbenzene or 1,2,3,4,5-pentamethylbenzene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentamethylbenzene is an aromatic hydrocarbon with the formula C6H(CH3)5. Structurally, pentamethylbenzene is a benzene in which five of the hydrogens are replaced by methyl groups. Pentamethylbenzene is a colorless solid under normal temperature and pressure conditions. It has a sweet odour. It is electron rich and is readily oxidized, easily undergoing electrophilic substitutions. Pentamethylbenzene has been observed as an intermediate in the formation of hexamethylbenzene from phenol ( Ref:DOI ) and alkylation of durene or pentamethylbenzene has been reported as a suitable starting material for the synthesis of hexamethylbenzene (DOI: 10.15227/orgsyn.010.0032). Pentamethylbenzene has been reported as a volatile compound detected in cannabis samples obtained through police seizures (PMID: 26657499 ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Pentamethylbenzol | ChEBI |
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| Chemical Formula | C11H16 |
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| Average Molecular Weight | 148.25 |
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| Monoisotopic Molecular Weight | 148.1252 |
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| IUPAC Name | 1,2,3,4,5-pentamethylbenzene |
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| Traditional Name | pentamethylbenzene |
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| CAS Registry Number | 700-12-9 |
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| SMILES | CC1=CC(C)=C(C)C(C)=C1C |
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| InChI Identifier | InChI=1S/C11H16/c1-7-6-8(2)10(4)11(5)9(7)3/h6H,1-5H3 |
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| InChI Key | BEZDDPMMPIDMGJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- 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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Not Available | | Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | 54.4 °C | Wikipedia | | Boiling Point | 232 °C | Wikipedia | | 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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| Predicted GC-MS | Pentamethylbenzene, 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 | splash10-0002-0900000000-adb5195d2ff363356548 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0900000000-c567b3f2e663bc11b98f | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uyi-8900000000-f5bc6c39d1f525dabccc | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-cfd320bf19d9d14e4cd1 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-6b8fd1f5ab67321ec6d6 | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001j-0900000000-6569d017b285b149ec6f | 2019-02-23 | 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 | Not Available |
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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 | Pentamethylbenzene |
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| METLIN ID | Not Available |
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| PubChem Compound | 12784 |
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| PDB ID | Not Available |
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| ChEBI ID | 38998 |
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| References |
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| General References | - 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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