| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 17:27:52 UTC |
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| Updated at | 2021-01-06 19:07:02 UTC |
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| CannabisDB ID | CDB006085 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Propylphenol |
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| Description | 3-Propylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 3-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Propylphenol is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ). 3-Propylphenol also belongs to the group of compounds known as alkylphenol. Alkylphenols are a family of organic compounds obtained by the alkylation of phenols. The term is usually reserved for commercially important propylphenol, butylphenol, amylphenol, heptylphenol, octylphenol, nonylphenol, dodecylphenol and related "long chain alkylphenols" (LCAPs). Methylphenols and ethylphenols are also alkylphenols, but they are more commonly referred to by their specific names, cresols and xylenols. |
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| Structure | |
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| Synonyms | | Value | Source |
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| 3-Propylphenol | ChEMBL | | m-Propylphenol | MeSH | | 1-Hydroxy-3-N-propylbenzene | MeSH |
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| Chemical Formula | C9H12O |
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| Average Molecular Weight | 136.19 |
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| Monoisotopic Molecular Weight | 136.0888 |
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| IUPAC Name | 3-propylphenol |
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| Traditional Name | 3-propylphenol |
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| CAS Registry Number | 621-27-2 |
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| SMILES | CCCC1=CC(O)=CC=C1 |
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| InChI Identifier | InChI=1S/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3 |
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| InChI Key | MPWGZBWDLMDIHO-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
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 3-Propylphenol, 1 TMS, 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 | 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 | 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 | Not Available |
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| METLIN ID | Not Available |
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| PubChem Compound | Not Available |
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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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