| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:27:34 UTC |
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| Updated at | 2021-01-22 17:44:17 UTC |
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| CannabisDB ID | CDB006082 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | (-)-3-Phenylbutane |
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| Description | 3-Phenylbutane belongs to the class of organic compounds known as phenylalkanes. These are organic compounds containing a phenyl moiety bound to an alkane sidechain. 3-Phenylbutane is a hydrophobic, neutral molecule. 3-Phenylbutane is an aromatic compound that is constituted by a phenyl ring bound to a butane sidechain at position 3 of the butane chain. Phenyl groups tend to resist oxidation and reduction and enhance stability of compounds. 3-Phenylbutane is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke (Ref: Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (1-Methylpropyl)benzene | ChEBI | | 2-Phenylbutane | ChEBI | | S-Butylbenzene | ChEBI | | Secondary butylbenzene | ChEBI |
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| Chemical Formula | C10H14 |
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| Average Molecular Weight | 134.22 |
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| Monoisotopic Molecular Weight | 134.1096 |
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| IUPAC Name | (butan-2-yl)benzene |
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| Traditional Name | sec-butylbenzene |
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| CAS Registry Number | 5787-28-0 |
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| SMILES | CCC(C)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 |
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| InChI Key | ZJMWRROPUADPEA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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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 | Phenylpropanes |
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| Direct Parent | Phenylpropanes |
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| Alternative Parents | |
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| Substituents | - Phenylpropane
- 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 | 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 | splash10-000i-0900000000-96c05fb16e36eaf4bce9 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-3900000000-a29c3c1c79d333dd9b29 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pb9-9200000000-9453848e246321a5ac11 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-2edd75a3f8fe0b50523b | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-9ebe3d8f5bb6fad04635 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05q9-5900000000-e598241206cde88e67ba | 2016-08-03 | 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 | C14142 |
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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 | 8680 |
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| PDB ID | Not Available |
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| ChEBI ID | 35097 |
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| References |
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| General References | Not Available |
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