≥96% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCC(=O)CC(=O)C(=O)OCC |
|---|---|
| IUPAC Name | ethyl 2,4-dioxohexanoate |
| InChIKey | JGFBKJBAYISHAG-UHFFFAOYSA-N |
| INCHI | 1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h3-5H2,1-2H3 |
| Isomeric SMILES | CCC(=O)CC(=O)C(=O)OCC |
| Molecular Weight | 172.18 |
| Reaxy-Rn | 607384 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607384&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Keto acids and derivatives |
| Subclass | Gamma-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 3-Acylpyruvic acids |
| Alternative Parents | Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | 3-acylpyruvic acid - 1,3-diketone - Fatty acid ester - Alpha-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 3-acylpyruvic acids. These are compounds containing a pyruvic acid substituted at the 3-position by an acyl group. |
| External Descriptors | Not available |
| Molecular Weight | 172.180 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 172.074 Da |
| Monoisotopic Mass | 172.074 Da |
| Topological Polar Surface Area | 60.400 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 195.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
