| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:47:27 UTC |
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| Updated at | 2021-01-04 18:49:10 UTC |
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| CannabisDB ID | CDB005705 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | tert-butyl 3-hydroxybenzoate |
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| Description | Tert-butyl 3-hydroxybenzoate or 3-Hydroxybenzoic acid tert-butyl ester is a hydroxylated derivative of benzoic acid tert-butyl ester. It belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. 3-Hydroxybenzoic acid tert-butyl ester is one of three structural isomers of hydroxybenzoic acid tert-butyl ester wherein the hydroxyl group is substituted at three positions (the ortho, meta and para positions) of the benzene ring. Tert-Butylhydroxybenzoates are found in cannabis smoke. Tert-butyl 3-hydroxybenzoate is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| Tert-butyl 3-hydroxybenzoic acid | Generator |
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| Chemical Formula | C11H14O3 |
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| Average Molecular Weight | 194.23 |
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| Monoisotopic Molecular Weight | 194.0943 |
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| IUPAC Name | tert-butyl 3-hydroxybenzoate |
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| Traditional Name | tert-butyl 3-hydroxybenzoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)(C)OC(=O)C1=CC(O)=CC=C1 |
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| InChI Identifier | InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7,12H,1-3H3 |
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| InChI Key | XAOVNTXDHGDNBG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Classification | Not classified |
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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 | tert-butyl 3-hydroxybenzoate, 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 | 26486383 |
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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 | 13382081 |
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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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