ChemSpider 2D Image | (S)-1'-methyloctyl caffeate | C18H26O4

(S)-1'-methyloctyl caffeate

  • Molecular FormulaC18H26O4
  • Average mass306.397 Da
  • Monoisotopic mass306.183105 Da
  • ChemSpider ID26378466
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (2S)-2-nonanyle [French] [ACD/IUPAC Name]
(2S)-2-Nonanyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(2S)-2-Nonanyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(S)-1'-methyloctyl caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1S)-1-methyloctyl ester, (2E)- [ACD/Index Name]
(2S)-nonan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  • Miscellaneous
    • Chemical Class:

      An alkyl caffeate ester obtained by the formal condensation of <stereo>trans</stereo>-caffeic acid with nonan-2-ol. Isolated from the leaves of <ital>Piper sanguineispicum</ital>, it has been shown to exhibit antileishmanial activity. ChEBI CHEBI:70484
      An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown ; to exhibit antileishmanial a ctivity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70484

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 452.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 156.3±19.4 °C
Index of Refraction: 1.552
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6662.30
ACD/KOC (pH 5.5): 18989.45
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6541.91
ACD/KOC (pH 7.4): 18646.32
Polar Surface Area: 67 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 279.7±3.0 cm3

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