| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:47:33 UTC |
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| Updated at | 2021-01-04 18:49:10 UTC |
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| CannabisDB ID | CDB005706 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | tert-Butyl 4-hydroxybenzoate |
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| Description | Tert-Butyl 4-hydroxybenzoate or 4-Hydroxybenzoic acid tert-butyl ester belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. Tert-Butyl 4-hydroxybenzoate is a hydrophobic molecule that is largely insoluble in water. 4-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 marijuana (cannabis) smoke. Tert-butyl 4-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 4-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 4-hydroxybenzoate |
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| Traditional Name | tert-butyl 4-hydroxybenzoate |
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| CAS Registry Number | 25804-49-3 |
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| SMILES | CC(C)(C)OC(=O)C1=CC=C(O)C=C1 |
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| InChI Identifier | InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3 |
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| InChI Key | WHWMOMRHHQLBQQ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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 | Benzoic acids and derivatives |
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| Direct Parent | p-Hydroxybenzoic acid alkyl esters |
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| Alternative Parents | |
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| Substituents | - P-hydroxybenzoic acid alkyl ester
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- 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 |
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| 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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