≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated 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.
| Canonical Smiles | CCOC(=O)C(=CC1=CC(=CC=C1)[N+](=O)[O-])C(=O)C |
|---|---|
| IUPAC Name | ethyl (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate |
| InChIKey | YOPMSDPIOQUWFE-XYOKQWHBSA-N |
| INCHI | 1S/C13H13NO5/c1-3-19-13(16)12(9(2)15)8-10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+ |
| Isomeric SMILES | CCOC(=O)/C(=C/C1=CC(=CC=C1)[N+](=O)[O-])/C(=O)C |
| Alternate CAS | 39562-16-8 |
| PubChem CID | 768581 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Nitrobenzenes Nitroaromatic compounds Beta-keto acids and derivatives Fatty acid esters Alpha-branched alpha,beta-unsaturated ketones Acryloyl compounds Enoate esters Enones Ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Keto acid - Alpha,beta-unsaturated ketone - Acryloyl-group - Enone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Organic nitro compound - Carboxylic acid ester - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Organic oxide - 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 |
| Molecular Weight | 263.250 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 263.079 Da |
| Monoisotopic Mass | 263.079 Da |
| Topological Polar Surface Area | 89.200 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 396.000 |
| 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 |
