ChemSpider 2D Image | (S)-1'-methylhexyl caffeate | C16H22O4

(S)-1'-methylhexyl caffeate

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID26376442

  • 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-heptanyle [French] [ACD/IUPAC Name]
(2S)-2-Heptanyl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(2S)-2-Heptanyl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(S)-1'-methylhexyl caffeate
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (1S)-1-methylhexyl ester, (2E)- [ACD/Index Name]
(2S)-heptan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
  • Miscellaneous

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 152.4±19.4 °C
Index of Refraction: 1.563
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 622.81
ACD/KOC (pH 5.5): 3481.56
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.59
ACD/KOC (pH 7.4): 3418.86
Polar Surface Area: 67 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 246.7±3.0 cm3

Click to predict properties on the Chemicalize site


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