ChemSpider 2D Image | 3-{[2-(4,4-Dimethyl-2-pentanyl)-5,7,7-trimethyloctyl]oxy}-1,2-propanediol | C21H44O3

3-{[2-(4,4-Dimethyl-2-pentanyl)-5,7,7-trimethyloctyl]oxy}-1,2-propanediol

  • Molecular FormulaC21H44O3
  • Average mass344.572 Da
  • Monoisotopic mass344.329041 Da
  • ChemSpider ID57510117

More details:

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

1,2-Propanediol, 3-[[5,7,7-trimethyl-2-(1,3,3-trimethylbutyl)octyl]oxy]- [ACD/Index Name]
3-{[2-(4,4-Dimethyl-2-pentanyl)-5,7,7-trimethyloctyl]oxy}-1,2-propandiol [German] [ACD/IUPAC Name]
3-{[2-(4,4-Dimethyl-2-pentanyl)-5,7,7-trimethyloctyl]oxy}-1,2-propanediol [ACD/IUPAC Name]
3-{[2-(4,4-Diméthyl-2-pentanyl)-5,7,7-triméthyloctyl]oxy}-1,2-propanediol [French] [ACD/IUPAC Name]
3-{[2-(4,4-DIMETHYLPENTAN-2-YL)-5,7,7-TRIMETHYLOCTYL]OXY}PROPANE-1,2-DIOL
80783-11-5 [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: 442.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±6.0 kJ/mol
Flash Point: 221.7±23.2 °C
Index of Refraction: 1.462
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16516.39
ACD/KOC (pH 5.5): 36372.32
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16516.37
ACD/KOC (pH 7.4): 36372.28
Polar Surface Area: 50 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 378.2±3.0 cm3

Click to predict properties on the Chemicalize site


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