3-Methylbut-2-enyl heptanoate (CHEM080616)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-04 20:06:56 UTC | ||||||||
| Update Date | 2026-08-18 20:43:31 UTC | ||||||||
| Accession Number | CHEM080616 | ||||||||
| Identification | |||||||||
| Common Name | 3-Methylbut-2-enyl heptanoate | ||||||||
| Class | Small Molecule | ||||||||
| Description | 3-Methylbut-2-enyl heptanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C12H22O2 and an average molecular weight of 198.31 g/mol. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C12H22O2 | ||||||||
| Average Molecular Mass | 198.306 g/mol | ||||||||
| Monoisotopic Mass | 198.162 g/mol | ||||||||
| CAS Registry Number | 5205-10-7 | ||||||||
| IUPAC Name | 3-methylbut-2-enyl heptanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCCCCCC(=O)OCC=C(C)C | ||||||||
| InChI Identifier | InChI=1/C12H22O2/c1-4-5-6-7-8-12(13)14-10-9-11(2)3/h9H,4-8,10H2,1-3H3 | ||||||||
| InChI Key | KRSMRYMDTIADOD-UHFFFAOYSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| 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 |
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| 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 | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
