3-tert-Butyl-1-methyl-2-pyrazolin-5-one - ≥98% , CAS No.87031-30-9

CAS: 87031-30-9 Cat. No.: T699944 Peso molecular: 154.21 Número EC: 968-573-8 PubChem CID: 2735686
Disponible para pedir
GRADE & PURITY ≥98%
Storage
Room temperature
 ·  off list, applied to all prices below.
Size
Estado
Price
Qty
1g
T699944-1g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
99,90US$
5g
T699944-5g
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
469,90US$
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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Especificaciones y pureza
≥98%
Condiciones de almacenamiento de almacenamiento
Room temperature
Pureza
≥98%
Nombres e identificadores
Sonrisas canónicasCC(C)(C)C1=NN(C(=O)C1)C
IUPAC Name5-tert-butyl-2-methyl-4H-pyrazol-3-one
InChIKeyQTLHXZDNJCSMMQ-UHFFFAOYSA-N
INCHI1S/C8H14N2O/c1-8(2,3)6-5-7(11)10(4)9-6/h5H2,1-4H3
Isómeros SMILES CC(C)(C)C1=NN(C(=O)C1)C
PubChem CID 2735686
Peso molecular 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

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClaseAzolines
SubclassPyrazolines
Intermediate Tree Nodes Not available
Direct ParentPyrazolones
Alternative Parents N-alkylated hydrazones  Carboxylic acids and derivatives  Azacyclic compounds  Organopnictogen compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAliphatic 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
DescripciónThis 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
Estructura 3D
Modelo de Estructura Química Interactiva





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Mecanismos de acción
Certificados (CoA, COO, BSE/TSE y tabla de análisis)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propiedades químicas y físicas
Punto de fusión (°C)150-152
Peso molecular154.210 g/mol
XLogP31.100
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass154.111 Da
Monoisotopic Mass154.111 Da
Topological Polar Surface Area32.700 Ų
Heavy Atom Count11
Formal Charge0
Complexity213.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Calculadoras de soluciones
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