ChemSpider 2D Image | (2R)-2-Octanyl 4-bromo-3-oxobutanoate | C12H21BrO3

(2R)-2-Octanyl 4-bromo-3-oxobutanoate

  • Molecular FormulaC12H21BrO3
  • Average mass293.197 Da
  • Monoisotopic mass292.067413 Da
  • ChemSpider ID23228030

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Octanyl 4-bromo-3-oxobutanoate [ACD/IUPAC Name]
(2R)-2-Octanyl-4-brom-3-oxobutanoat [German] [ACD/IUPAC Name]
(2R)-octan-2-yl 4-bromo-3-oxobutanoate
4-Bromo-3-oxobutanoate de (2R)-2-octanyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-bromo-3-oxo-, (1R)-1-methylheptyl ester [ACD/Index Name]
(R)-octan-2-yl 4-bromo-3-oxobutanoate
4-Bromo-3-oxo-butyric acid (R)-1-methyl-heptyl ester
CHEMBL347894
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL347894/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.4±20.9 °C
Index of Refraction: 1.470
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 775.11
ACD/KOC (pH 5.5): 4071.85
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 767.76
ACD/KOC (pH 7.4): 4033.24
Polar Surface Area: 43 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 240.8±3.0 cm3

Click to predict properties on the Chemicalize site


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