ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 2-[(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)sulfanyl]benzoate | C23H31NO4S

3,3-Dimethyl-2-oxobutyl 2-[(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)sulfanyl]benzoate

  • Molecular FormulaC23H31NO4S
  • Average mass417.561 Da
  • Monoisotopic mass417.197388 Da
  • ChemSpider ID21693457

More details:

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

2-[(2-{[2-(1-Cyclohexén-1-yl)éthyl]amino}-2-oxoéthyl)sulfanyl]benzoate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl 2-[(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)sulfanyl]benzoate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-2-[(2-{[2-(1-cyclohexen-1-yl)ethyl]amino}-2-oxoethyl)sulfanyl]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-[[2-(1-cyclohexen-1-yl)ethyl]amino]-2-oxoethyl]thio]-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2688.65
ACD/KOC (pH 5.5): 9918.74
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2688.65
ACD/KOC (pH 7.4): 9918.74
Polar Surface Area: 98 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 360.4±5.0 cm3

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