≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged 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 | CCOC(=O)C(=CC1=CC=CC=C1)C(=O)C |
|---|---|
| IUPAC Name | ethyl (2E)-2-benzylidene-3-oxobutanoate |
| InChIKey | AYZGINZXVVKWKV-FMIVXFBMSA-N |
| INCHI | 1S/C13H14O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+ |
| Isomeric SMILES | CCOC(=O)/C(=C/C1=CC=CC=C1)/C(=O)C |
| Molecular Weight | 218.25 |
| Reaxy-Rn | 2213980 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2213980&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 | Phenylpropanoids and polyketides |
| Class | Cinnamic acids and derivatives |
| Subclass | Cinnamic acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamic acid esters |
| Alternative Parents | Fatty acid esters Beta-keto acids and derivatives Benzene and substituted derivatives Alpha-branched alpha,beta-unsaturated ketones Enones Enoate esters Acryloyl compounds Ketones Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Keto acid - Acryloyl-group - Alpha,beta-unsaturated ketone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Enone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
| External Descriptors | Not available |
| Sensitivity | Heat sensitive |
|---|---|
| Melt Point(°C) | 57 °C |
| Molecular Weight | 218.250 g/mol |
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 218.094 Da |
| Monoisotopic Mass | 218.094 Da |
| Topological Polar Surface Area | 43.400 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 286.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
