ChemSpider 2D Image | (R)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate | C26H21F6NO5

(R)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate

  • Molecular FormulaC26H21F6NO5
  • Average mass541.439 Da
  • Monoisotopic mass541.132385 Da
  • ChemSpider ID11677223

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-Hexafluoro-2-propanyl)oxy]-3-oxo-1-propén-1-yl}-2,2-diméthylcyclopropanecarboxylate de (R)-cyano(3-phénoxyphényl)méthyle [French] [ACD/IUPAC Name]
(R)-Cyan(3-phenoxyphenyl)methyl-(1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluor-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropancarboxylat [German] [ACD/IUPAC Name]
(R)-Cyano(3-phenoxyphenyl)methyl (1R,3S)-3-{(1Z)-3-[(1,1,1,3,3,3-hexafluoro-2-propanyl)oxy]-3-oxo-1-propen-1-yl}-2,2-dimethylcyclopropanecarboxylate [ACD/IUPAC Name]
114128-73-3 [RN]
Cyano(3-phenoxyphenyl)methyl [1a(S*),3a(Z)-(±)]-2,2-dimethyl-3-[3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propenyl]cyclopropanecarboxylate
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-[(1Z)-3-oxo-3-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1-propen-1-yl]-, (R)-cyano(3-phenoxyphenyl)methyl ester, (1R,3S)- [ACD/Index Name]
L3TJ A1 A1 BVOYCN&R COR&& C1U1VOYXFFFXFFF &&stereoisomer [WLN]
Senecivernine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      2299 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 300 C; End time: 10 min; Start time: 3 min; CAS no: 72755250; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: El-Shazly, A., Pyrrolizidine alkaloid profiles of some Senecio species from Egypt, Z. Naturforsch. C:, 57, 2002, 429-433.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2303 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 70 C; End T: 300 C; Start time: 3 min; CAS no: 72755250; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Woldemichael, G.M.; Wink, M., Concomitant occurrence of pyrrolizidine and quinolizidine alkaloids in hemiparasite Osyris alba L. (Santalaceae), Biochem. Syst. Ecol., 30, 2002, 139-149.) NIST Spectra nist ri
      2330 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(1min) =>20C/min =>200C=>10C/min =>300C; CAS no: 72755250; Active phase: DB-5MS; Data type: Normal alkane RI; Authors: Gardner, D.R.; Thorne, M.S.; Molyneux, R.J.; Pfister, J.A.; Seawright, A.A., Pyrrolizidine alkaloids in Senecio madagascariensis from Australia and Hawaii and assessment of possible livestock poisoning, Biochem. Syst. Ecol., 34, 2006, 736-744.) NIST Spectra nist ri

    • Retention Index (Linear):

      2285 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 72755250; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Witte, L.; Rubiolo, P.; Bicchi, C.; Hartmann, T., Comparative analysis of pyrrolizidine alkaloids from natural sources by gas chromatography-mass spectrometry, Phytochemistry, 32(1), 1992, 187-196.) NIST Spectra nist ri
      2331 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 150 C; End T: 300 C; CAS no: 72755250; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Witte, L.; Rubiolo, P.; Bicchi, C.; Hartmann, T., Comparative analysis of pyrrolizidine alkaloids from natural sources by gas chromatography-mass spectrometry, Phytochemistry, 32(1), 1992, 187-196.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35988.98
ACD/KOC (pH 5.5): 63516.98
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35988.98
ACD/KOC (pH 7.4): 63516.98
Polar Surface Area: 86 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 393.2±3.0 cm3

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