ChemSpider 2D Image | 3-Methylbutyl [(1-[2-(1-cyclohexen-1-yl)ethyl]-6-{[(2-methyl-2-propanyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetate | C25H39NO4S

3-Methylbutyl [(1-[2-(1-cyclohexen-1-yl)ethyl]-6-{[(2-methyl-2-propanyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetate

  • Molecular FormulaC25H39NO4S
  • Average mass449.647 Da
  • Monoisotopic mass449.259979 Da
  • ChemSpider ID123397659

More details:

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

[(1-[2-(1-Cyclohexén-1-yl)éthyl]-6-{[(2-méthyl-2-propanyl)sulfanyl]méthyl}-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acétate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl [(1-[2-(1-cyclohexen-1-yl)ethyl]-6-{[(2-methyl-2-propanyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetate [ACD/IUPAC Name]
3-Methylbutyl-[(1-[2-(1-cyclohexen-1-yl)ethyl]-6-{[(2-methyl-2-propanyl)sulfanyl]methyl}-4-oxo-1,4-dihydro-3-pyridinyl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[1-[2-(1-cyclohexen-1-yl)ethyl]-6-[[(1,1-dimethylethyl)thio]methyl]-1,4-dihydro-4-oxo-3-pyridinyl]oxy]-, 3-methylbutyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 6.08
ACD/BCF (pH 5.5): 24495.52
ACD/KOC (pH 5.5): 48226.39
ACD/LogD (pH 7.4): 6.08
ACD/BCF (pH 7.4): 24497.30
ACD/KOC (pH 7.4): 48229.89
Polar Surface Area: 81 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 407.5±5.0 cm3

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