ChemSpider 2D Image | (2S,4S,5S)-5-Hydroxy-5-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4-yl 3-chlorobenzoate | C16H21ClO5

(2S,4S,5S)-5-Hydroxy-5-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4-yl 3-chlorobenzoate

  • Molecular FormulaC16H21ClO5
  • Average mass328.788 Da
  • Monoisotopic mass328.107758 Da
  • ChemSpider ID30653841

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,4S,5S)-5-Hydroxy-5-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4-yl 3-chlorobenzoate [ACD/IUPAC Name]
(2S,4S,5S)-5-Hydroxy-5-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4-yl-3-chlorbenzoat [German] [ACD/IUPAC Name]
3-Chlorobenzoate de (2S,4S,5S)-5-hydroxy-5-méthyl-2-(2-méthyl-2-propanyl)-1,3-dioxan-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, (2S,4S,5S)-2-(1,1-dimethylethyl)-5-hydroxy-5-methyl-1,3-dioxan-4-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 218.7±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 82.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 604.40
ACD/KOC (pH 5.5): 3407.79
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 604.39
ACD/KOC (pH 7.4): 3407.77
Polar Surface Area: 65 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 261.3±5.0 cm3

Click to predict properties on the Chemicalize site


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