ChemSpider 2D Image | (2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate | C13H16O4

(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID82965439

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate [ACD/IUPAC Name]
(2S)-1-Methoxy-3-methyl-1-oxo-2-butanyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2S)-1-méthoxy-3-méthyl-1-oxo-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (2S)- [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: 334.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 162.9±21.6 °C
Index of Refraction: 1.499
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.75
ACD/KOC (pH 5.5): 918.17
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.75
ACD/KOC (pH 7.4): 918.17
Polar Surface Area: 53 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 214.1±3.0 cm3

Click to predict properties on the Chemicalize site


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