ChemSpider 2D Image | 4,4-Dimethyl-6-oxoheptanoic acid | C9H16O3

4,4-Dimethyl-6-oxoheptanoic acid

  • Molecular FormulaC9H16O3
  • Average mass172.221 Da
  • Monoisotopic mass172.109940 Da
  • ChemSpider ID21411595

More details:






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

4,4-Dimethyl-6-oxoheptanoic acid [ACD/IUPAC Name]
4,4-Dimethyl-6-oxoheptansäure [German] [ACD/IUPAC Name]
Acide 4,4-diméthyl-6-oxoheptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 4,4-dimethyl-6-oxo- [ACD/Index Name]
471-04-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 308.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.4±6.0 kJ/mol
Flash Point: 154.8±19.7 °C
Index of Refraction: 1.449
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.91
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 168.9±3.0 cm3

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