ChemSpider 2D Image | (2r)-2-Methyl-3-Dehydroquinic Acid | C8H12O6

(2r)-2-Methyl-3-Dehydroquinic Acid

  • Molecular FormulaC8H12O6
  • Average mass204.177 Da
  • Monoisotopic mass204.063385 Da
  • ChemSpider ID35035673

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,4S,5R)-1,4,5-Trihydroxy-2-methyl-3-oxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2R,4S,5R)-1,4,5-Trihydroxy-2-methyl-3-oxocyclohexanecarboxylic acid [ACD/IUPAC Name]
(2r)-2-Methyl-3-Dehydroquinic Acid
Acide (1R,2R,4S,5R)-1,4,5-trihydroxy-2-méthyl-3-oxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,4,5-trihydroxy-2-methyl-3-oxo-, (1R,2R,4S,5R)- [ACD/Index Name]
9PY

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

Density: 1.6±0.1 g/cm3
Boiling Point: 468.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.3±6.0 kJ/mol
Flash Point: 251.5±25.2 °C
Index of Refraction: 1.612
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -4.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 95.4±3.0 dyne/cm
Molar Volume: 124.6±3.0 cm3

Click to predict properties on the Chemicalize site


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