BIS-(4-METHYLSTYRYL)KETON , CAS No.621-98-7

CAS: 621-98-7 Cat. No.: B171224 Summenformel: C19H18O Molekulargewicht: 262.355 EG-Nummer: 654-147-6
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Synonyms
(1E,4E)-1,5-bis(p-tolyl)penta-1,4-dien-3-one | STK993604 | (1E,4E)-1,5-Di-p-tolylpenta-1,4-dien-3-one | (1E,4E)-1,5-dip-tolylpenta-1,4-dien-3-one | (1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one | NSC97301 | NSC-97301 | SCHEMBL5598702 | A868534 | BIS
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50mg
B171224-50mg
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Raumtemperatur Ships Normal 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

Synonyme
(1E,4E)-1,5-bis(p-tolyl)penta-1,4-dien-3-one | STK993604 | (1E,4E)-1,5-Di-p-tolylpenta-1,4-dien-3-one | (1E,4E)-1,5-dip-tolylpenta-1,4-dien-3-one | (1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one | NSC97301 | NSC-97301 | SCHEMBL5598702 | A868534 | BIS
Storage
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Namen und Kennungen
Kanonisches LächelnCC1=CC=C(C=C1)C=CC(=O)C=CC2=CC=C(C=C2)C
IUPAC Name(1E,4E)-1,5-bis(4-methylphenyl)penta-1,4-dien-3-one
InChIKeyGPAAWNJDOIZWQD-PHEQNACWSA-N
INCHI1S/C19H18O/c1-15-3-7-17(8-4-15)11-13-19(20)14-12-18-9-5-16(2)6-10-18/h3-14H,1-2H3/b13-11+,14-12+
Isomere SMILES CC1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)C
Molekulargewicht 262.355
Reaxy-Rn 2268308
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2268308&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassBenzenoids
KlasseBenzene and substituted derivatives
SubclassStyrenes
Intermediate Tree Nodes Not available
Direct ParentStyrenes
Alternative Parents Toluenes  Enones  Acryloyl compounds  Ketones  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic homomonocyclic compounds
Substituents Styrene - Toluene - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
BeschreibungThis compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
External Descriptors Not available
3D-Struktur
Interaktives chemisches Strukturmodell





Zugehörige Ziele (menschlich)
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Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Wirkungsmechanismen
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht262.300 g/mol
XLogP34.800
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass262.136 Da
Monoisotopic Mass262.136 Da
Topological Polar Surface Area17.100 Ų
Heavy Atom Count20
Formal Charge0
Complexity316.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds2
Covalently-Bonded Unit Count1
Lösungsrechner
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