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

CAS: 622-21-9 Cat. No.: D154415 Fórmula: C₂₁H₁₈O Peso molecular: 286.37 Beilstein Registry Number: 7524 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488195526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195526
• Sonrisas canónicas: 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+
• Isómeros SMILES: C1=CC=C(C=C1)/C=C/C=C/C(=O)/C=C/C=C/C2=CC=CC=C2
• WGK Alemania: 3
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Escherichia coli (133304 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 139-143℃
• Peso molecular: 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

Referencias

1. Yue Yu, Zhongwu Lv, Haijun Zhong, Wei Bai, Min Ji.  (2022)  Supported Metal Sulfate Catalysts FexZny/SiO2 for Selective Dimerization of Isobutene in Mixed C4 to Isooctenes.  EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,  26  (7): (e202200631).  [PMID:] [10.1002/ejic.202200631]