Dicinnamalacetone - ≥98%(HPLC) , CAS No.622-21-9

CAS: 622-21-9 Cat. No.: D154415 分子式: C₂₁H₁₈O 分子量: 286.37 Beilstein Registry Number: 7524 EC番号: 210-724-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

D89739 | D0900 | InChI=1/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10 | RLJALOQFYHCJKG-FVRNMFRHSA-N | 1,9-Diphenyl-1,3,6,8-nonatetraen-5-one, 97+% | SCHEMBL243733 | Dicinnamalacetone, 98% | Dicinn

Storage

Room temperature

Shipped In

Normal

概要

Dicinnamalacetone was used as an indicator in measuring the surface acidity of homoionic montmorillonites by titrating certain Hammett indicators adsorbed on the clay with n-butylamine[1]. It was also used as an indicator (yellow to bright red) for detection of excess hydrogen halides in many organic solvents (except alcohols).

Specifications

同義語

D89739 | D0900 | InChI=1/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10 | RLJALOQFYHCJKG-FVRNMFRHSA-N | 1,9-Diphenyl-1,3,6,8-nonatetraen-5-one, 97+% | SCHEMBL243733 | Dicinnamalacetone, 98% | Dicinn

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488195526

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488195526

カノニカル・スマイル

C1=CC=C(C=C1)C=CC=CC(=O)C=CC=CC2=CC=CC=C2

IUPAC Name

(1E,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one

InChIKey

RLJALOQFYHCJKG-FVRNMFRHSA-N

INCHI

1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+

異性体SMILES

C1=CC=C(C=C1)/C=C/C=C/C(=O)/C=C/C=C/C2=CC=CC=C2

WGKドイツ

3

分子量

286.37

Beilstein

7524

Reaxy-Rn

1876220

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876220&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Enones Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 139-143℃
• 分子量: 286.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 286.136 Da
• Monoisotopic Mass: 286.136 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 4
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 4
• Covalently-Bonded Unit Count: 1