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

CAS: 622-21-9 Cat. No.: D154415 분자식: C₂₁H₁₈O 분자량: 286.37 Beilstein Registry Number: 7524 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥98%(HPLC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(HPLC)

이름과 식별자

• Pubchem Sid: 488195526
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195526
• 정식 스마일: 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+
• 이성체 SMILES: C1=CC=C(C=C1)/C=C/C=C/C(=O)/C=C/C=C/C2=CC=CC=C2
• WGK 독일: 3
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(비인간)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Candida albicans (78123 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 녹는점(°C): 139-143℃
• 분자량: 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

참고 문헌

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]