≥97%(GC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Pubchem Sid | 488188990 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488188990 |
| Canonical Smiles | CCOC(=O)C(CC1=CC=CC=C1)C(=O)C |
| IUPAC Name | ethyl 2-benzyl-3-oxobutanoate |
| InChIKey | XDWQYMXQMNUWID-UHFFFAOYSA-N |
| INCHI | 1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C(CC1=CC=CC=C1)C(=O)C |
| WGK Germany | 3 |
| Molecular Weight | 220.27 |
| Beilstein | 10710 |
| Reaxy-Rn | 520909 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=520909&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 | Beta-keto acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Beta-keto acids and derivatives |
| Alternative Parents | Fatty acid esters Benzene and substituted derivatives 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 L2022249 | Certificate of Analysis | Oct 12, 2024 | E156057 |
| F2419165 | Certificate of Analysis | Mar 25, 2024 | E156057 |
| F2419166 | Certificate of Analysis | Mar 25, 2024 | E156057 |
| C2311039 | Certificate of Analysis | Feb 08, 2023 | E156057 |
| C2311041 | Certificate of Analysis | Feb 08, 2023 | E156057 |
| C2311095 | Certificate of Analysis | Feb 08, 2023 | E156057 |
| J2213575 | Certificate of Analysis | Sep 19, 2022 | E156057 |
| J2213585 | Certificate of Analysis | Sep 19, 2022 | E156057 |
| J2213595 | Certificate of Analysis | Sep 19, 2022 | E156057 |
| Refractive Index | 1.5 |
|---|---|
| Flash Point(°F) | >235.4 °F |
| Flash Point(°C) | >113 °C |
| Boil Point(°C) | 275-276℃ |
| Molecular Weight | 220.260 g/mol |
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 220.11 Da |
| Monoisotopic Mass | 220.11 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 242.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
