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· · COA & SDS available for every product · Same-day shipping on in-stock items 3-tert-Butyl-1-methyl-2-pyrazolin-5-one - ≥98% , CAS No.87031-30-9 🧪
Why this grade ≥98% 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
≥98%
Names and Identifiers Canonical Smiles CC(C)(C)C1=NN(C(=O)C1)C IUPAC Name 5-tert-butyl-2-methyl-4H-pyrazol-3-one InChIKey QTLHXZDNJCSMMQ-UHFFFAOYSA-N INCHI 1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3 Isomeric SMILES CC(C)(C)C1=NN(C(=O)C1)C PubChem CID 2735686 Molecular Weight 154.21
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 Organoheterocyclic compounds Class Azolines Subclass Pyrazolines Intermediate Tree Nodes Not available Direct Parent Pyrazolones Alternative Parents N-alkylated hydrazones Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Molecular Framework Aliphatic heteromonocyclic compounds Substituents Pyrazolinone - N-alkylated hydrazone - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound Description This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone. 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 Melt Point(°C) 150-152 Molecular Weight 154.210 g/mol XLogP3 1.100 Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2 Rotatable Bond Count 1 Exact Mass 154.111 Da Monoisotopic Mass 154.111 Da Topological Polar Surface Area 32.700 Ų Heavy Atom Count 11 Formal Charge 0 Complexity 213.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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