| Record Information |
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| Version | 1.0 |
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| Created at | 2020-04-27 16:57:50 UTC |
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| Updated at | 2021-01-04 18:49:22 UTC |
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| CannabisDB ID | CDB005800 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | 3-Isopropyl-5-hydroxybenzaldehyde |
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| Description | 3-Isopropyl-5-hydroxybenzaldehyde or 3-Hydroxy-5-Isopropylbenzaldehyde, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. 3-Hydroxy-5-Isopropylbenzaldehyde is one of several structural isomers of isopropylhydroxy-benzaldehyde wherein the hydroxyl and isopropyl groups are substituted at different positions of benzaldehyde. 3-Isopropyl-5-hydroxybenzaldehyde or 3-Hydroxy-5-Isopropylbenzaldehyde is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ). |
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| Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C10H12O2 |
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| Average Molecular Weight | 164.2 |
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| Monoisotopic Molecular Weight | 164.0837 |
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| IUPAC Name | 3-hydroxy-5-(propan-2-yl)benzaldehyde |
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| Traditional Name | 3-hydroxy-5-isopropylbenzaldehyde |
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| CAS Registry Number | 61345-73-1 |
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| SMILES | CC(C)C1=CC(O)=CC(C=O)=C1 |
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| InChI Identifier | InChI=1S/C10H12O2/c1-7(2)9-3-8(6-11)4-10(12)5-9/h3-7,12H,1-2H3 |
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| InChI Key | YZNLDOWUUMQMTN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene 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 | Cumenes |
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| Direct Parent | Cumenes |
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| Alternative Parents | |
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| Substituents | - Hydroxybenzaldehyde
- Phenylpropane
- Cumene
- Benzoyl
- Benzaldehyde
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Aryl-aldehyde
- Phenol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aldehyde
- 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-Isopropyl-5-hydroxybenzaldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | Not Available |
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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 | 34211611 |
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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 | 57447714 |
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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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