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· · COA & SDS available for every product · Same-day shipping on in-stock items (E)-4-(Benzylamino)-4-oxobut-2-enoic acid - ≥95% , CAS No.685543-77-5 🧪
Why this grade ≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Specifications & Purity
≥95%
Names and Identifiers Canonical Smiles C1=CC=C(C=C1)CNC(=O)C=CC(=O)O IUPAC Name (E)-4-(benzylamino)-4-oxobut-2-enoic acid InChIKey BHWGQIYJCMMSNM-VOTSOKGWSA-N INCHI 1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+ Isomeric SMILES C1=CC=C(C=C1)CNC(=O)/C=C/C(=O)O Alternate CAS 15329-69-8 NSC Number 166479 Reaxy-Rn 18449463 Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18449463&ln=
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Lipids and lipid-like molecules Class Fatty Acyls Subclass Fatty amides Intermediate Tree Nodes Not available Direct Parent N-acyl amines Alternative Parents Benzene and substituted derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aromatic homomonocyclic compounds Substituents Monocyclic benzene moiety - Benzenoid - N-acyl-amine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. External Descriptors Not available Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 205.210 g/mol XLogP3 0.700 Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 3 Rotatable Bond Count 4 Exact Mass 205.074 Da Monoisotopic Mass 205.074 Da Topological Polar Surface Area 66.400 Ų Heavy Atom Count 15 Formal Charge 0 Complexity 255.000 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
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