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.
| Canonical Smiles | CCOC(=O)C(=CC1=CC=C(C=C1)OC)C#N |
|---|---|
| IUPAC Name | ethyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate |
| InChIKey | KJKGDEVERRGVFA-DHZHZOJOSA-N |
| INCHI | 1S/C13H13NO3/c1-3-17-13(15)11(9-14)8-10-4-6-12(16-2)7-5-10/h4-8H,3H2,1-2H3/b11-8+ |
| Isomeric SMILES | CCOC(=O)/C(=C/C1=CC=C(C=C1)OC)/C#N |
| Molecular Weight | 231.253 |
| Reaxy-Rn | 528821 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=528821&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Phenoxy compounds Methoxybenzenes Anisoles Fatty acid esters Alkyl aryl ethers Enoate esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamic acid ester - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - 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 | 231.250 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 231.09 Da |
| Monoisotopic Mass | 231.09 Da |
| Topological Polar Surface Area | 59.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 332.000 |
| 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 |
