ChemSpider 2D Image | (2E)-3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]acrylate | C9H9O4

(2E)-3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]acrylate

  • Molecular FormulaC9H9O4
  • Average mass181.166 Da
  • Monoisotopic mass181.050629 Da
  • ChemSpider ID26331819

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E)-3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]acrylat [German] [ACD/IUPAC Name]
(2E)-3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadien-1-yl]acrylate [ACD/IUPAC Name]
(2E)-3-[(5S,6R)-5,6-Dihydroxy-1,3-cyclohexadién-1-yl]acrylate [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(5S,6R)-5,6-dihydroxy-1,3-cyclohexadien-1-yl]-, ion(1-), (2E)- [ACD/Index Name]
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dien-1-yl]prop-2-enoate
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylate anion
  • Miscellaneous

    • Chemical Class:

      The conjugate base of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]acrylic acid; major species at pH 7.3. ChEBI CHEBI:60108

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

Density:
Boiling Point: 449.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 239.5±25.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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