ChemSpider 2D Image | (2S)-3-Ethyl-2-methylhexanoic acid | C9H18O2

(2S)-3-Ethyl-2-methylhexanoic acid

  • Molecular FormulaC9H18O2
  • Average mass158.238 Da
  • Monoisotopic mass158.130676 Da
  • ChemSpider ID71103993

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-3-Ethyl-2-methylhexanoic acid [ACD/IUPAC Name]
(2S)-3-Ethyl-2-methylhexansäure [German] [ACD/IUPAC Name]
Acide (2S)-3-éthyl-2-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-ethyl-2-methyl-, (2S)- [ACD/Index Name]
2248212-72-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 249.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 53.6±6.0 kJ/mol
Flash Point: 114.4±9.8 °C
Index of Refraction: 1.437
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 15.05
ACD/KOC (pH 5.5): 148.23
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 37 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 172.5±3.0 cm3

Click to predict properties on the Chemicalize site


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