Cas no 905726-67-2 (2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester)

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester structure
905726-67-2 structure
Product Name:2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester
CAS No:905726-67-2
MF:C29H48O4
MW:460.689029693604
CID:837553
PubChem ID:5320238
Update Time:2024-10-26

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester Chemical and Physical Properties

Names and Identifiers

    • 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester
    • Eicosanyl caffeate
    • icosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
    • Eicosyl caffeate
    • AKOS025287996
    • CS-0148988
    • 905726-67-2
    • DTXSID00415776
    • 28593-90-0
    • CHEBI:188665
    • Eicosanyl caffeate, analytical standard
    • Eicosanylcaffeate
    • HY-N8736
    • Eicosanyl (E)-caffeate
    • DTXCID70366625
    • Inchi: 1S/C29H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-33-29(32)23-21-26-20-22-27(30)28(31)25-26/h20-23,25,30-31H,2-19,24H2,1H3
    • InChI Key: LTSJTDDQUOUKJT-UHFFFAOYSA-N
    • SMILES: O=C(C=CC1C=C(O)C(O)=CC=1)OCCCCCCCCCCCCCCCCCCCC

Computed Properties

  • Exact Mass: 460.35526001g/mol
  • Monoisotopic Mass: 460.35526001g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 22
  • Complexity: 476
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 12.2
  • Topological Polar Surface Area: 66.8?2

Experimental Properties

  • Density: 0.999
  • Flash Point: 179℃

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Thionyl chloride ;  90 °C
1.2 4 - 24 h, 90 °C
Reference
Impact of Alkyl Esters of Caffeic and Ferulic Acids on Tumor Cell Proliferation, Cyclooxygenase Enzyme, and Lipid Peroxidation
Jayaprakasam, Bolleddula; Vanisree, Mulabagal; Zhang, Yanjun; Dewitt, David L.; Nair, Muraleedharan G., Journal of Agricultural and Food Chemistry, 2006, 54(15), 5375-5381

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester Raw materials

2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, eicosyl ester Preparation Products

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