ChemSpider 2D Image | 3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxy-6-pentylbenzoate | C22H31O4


  • Molecular FormulaC22H31O4
  • Average mass359.480 Da
  • Monoisotopic mass359.222778 Da
  • ChemSpider ID24784964
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxy-6-pentylbenzoat [German] [ACD/IUPAC Name]
3-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-2,4-dihydroxy-6-pentylbenzoate [ACD/IUPAC Name]
3-[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]-2,4-dihydroxy-6-pentylbenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-2,4-dihydroxy-6-pentyl-, ion(1-) [ACD/Index Name]
cannabigerolate anion
cannabigerolic acid
cannabinerolic acid
  • Miscellaneous
    • Chemical Class:

      A dihydroxybenzoate that is the conjugate base of cannabigerolic acid, obtained by deprotonation of the carboxy group. ChEBI CHEBI:66962

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

Boiling Point: 535.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 291.9±26.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 489.18
ACD/KOC (pH 5.5): 468.25
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 219.57
ACD/KOC (pH 7.4): 210.18
Polar Surface Area: 81 Å2
Surface Tension:
Molar Volume:

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