ChemSpider 2D Image | (S)-1'-methylbutyl caffeate | C14H18O4

(S)-1'-methylbutyl caffeate

  • Molecular FormulaC14H18O4
  • Average mass250.290 Da
  • Monoisotopic mass250.120514 Da
  • ChemSpider ID26381072

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (2S)-2-pentanyle [French] [ACD/IUPAC Name]
(2S)-2-Pentanyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(2S)-2-Pentanyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(S)-1'-methylbutyl caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1S)-1-methylbutyl ester, (2E)- [ACD/Index Name]
(2S)-pentan-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 2-pentanol. Isolated from the leaves of <ital>Piper sanguineispicum</ital>, it has been shown t o exhibit antileishmanial activity. ChEBI CHEBI:70482
      An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown t; o exhibit antileishmanial ac tivity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:70482
      An alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial acti vity. ChEBI CHEBI:70482

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 148.8±19.4 °C
Index of Refraction: 1.577
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 131.65
ACD/KOC (pH 5.5): 1144.64
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.27
ACD/KOC (pH 7.4): 1123.94
Polar Surface Area: 67 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 213.7±3.0 cm3

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