3-Octylpentane-2,4-dione (CHEM064688)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-03 13:29:27 UTC | ||||||||
| Update Date | 2026-04-03 13:29:27 UTC | ||||||||
| Accession Number | CHEM064688 | ||||||||
| Identification | |||||||||
| Common Name | 3-Octylpentane-2,4-dione | ||||||||
| Class | Small Molecule | ||||||||
| Description | 3-Octylpentane-2,4-dione belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C13H24O2 and an average molecular weight of 212.33 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C13H24O2 | ||||||||
| Average Molecular Mass | 212.333 g/mol | ||||||||
| Monoisotopic Mass | 212.178 g/mol | ||||||||
| CAS Registry Number | 13195-73-8 | ||||||||
| IUPAC Name | 3-octylpentane-2,4-dione | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCCCCCCCC(C(C)=O)C(C)=O | ||||||||
| InChI Identifier | InChI=1S/C13H24O2/c1-4-5-6-7-8-9-10-13(11(2)14)12(3)15/h13H,4-10H2,1-3H3 | ||||||||
| InChI Key | KOMWCCYRQJBJDF-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Description | belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. | ||||||||
| Kingdom | Organic compounds | ||||||||
| Super Class | Organic oxygen compounds | ||||||||
| Class | Organooxygen compounds | ||||||||
| Sub Class | Carbonyl compounds | ||||||||
| Direct Parent | Beta-diketones | ||||||||
| Alternative Parents | |||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||
| External Descriptors | Not Available | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra | Not Available | ||||||||
| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
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| External Links | |||||||||
| DrugBank ID | Not Available | ||||||||
| HMDB ID | Not Available | ||||||||
| FooDB ID | Not Available | ||||||||
| Phenol Explorer ID | Not Available | ||||||||
| KNApSAcK ID | Not Available | ||||||||
| BiGG ID | Not Available | ||||||||
| BioCyc ID | Not Available | ||||||||
| METLIN ID | Not Available | ||||||||
| PDB ID | Not Available | ||||||||
| Wikipedia Link | Not Available | ||||||||
| Chemspider ID | Not Available | ||||||||
| ChEBI ID | Not Available | ||||||||
| PubChem Compound ID | 83225 | ||||||||
| Kegg Compound ID | Not Available | ||||||||
| YMDB ID | Not Available | ||||||||
| ECMDB ID | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
