Heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate (CHEM013667)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2016-05-19 04:16:26 UTC | ||||||||
| Update Date | 2026-08-29 12:32:39 UTC | ||||||||
| Accession Number | CHEM013667 | ||||||||
| Identification | |||||||||
| Common Name | Heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate | ||||||||
| Class | Small Molecule | ||||||||
| Description | Heptanoic acid, ester with 2-ethyl-2-(hydroxymethyl)-1,3-propanediol pentanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula $\text{C}_{18}\text{H}_{34}\text{O}_5$ and an average molecular weight of 330.50 g/mol. It is categorized within the superclass of lipids and lipid-like molecules. The substance has been found in or released from drinking water and water supply, with oral exposure recorded as a route of exposure. | ||||||||
| Contaminant Sources |
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| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C18H34O5 | ||||||||
| Average Molecular Mass | Not Available | ||||||||
| Monoisotopic Mass | 330.241 g/mol | ||||||||
| CAS Registry Number | 67762-64-5 | ||||||||
| IUPAC Name | [2-(hydroxymethyl)-2-(pentanoyloxymethyl)butyl] heptanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC | ||||||||
| InChI Identifier | InChI=1S/C18H34O5/c1-4-7-9-10-12-17(21)23-15-18(6-3,13-19)14-22-16(20)11-8-5-2/h19H,4-15H2,1-3H3 | ||||||||
| InChI Key | CIPBJDPIFXKOLJ-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 | 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 | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
