ChemSpider 2D Image | 4-({4-[(1,4,7,10,13-Pentaoxacyclopentadecan-2-yloxy)carbonyl]phenoxy}carbonyl)phenyl 4-[(2S)-2-methylbutoxy]benzoate | C36H42O12

4-({4-[(1,4,7,10,13-Pentaoxacyclopentadecan-2-yloxy)carbonyl]phenoxy}carbonyl)phenyl 4-[(2S)-2-methylbutoxy]benzoate

  • Molecular FormulaC36H42O12
  • Average mass666.711 Da
  • Monoisotopic mass666.267639 Da
  • ChemSpider ID8592422

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

4-({4-[(1,4,7,10,13-Pentaoxacyclopentadecan-2-yloxy)carbonyl]phenoxy}carbonyl)phenyl 4-[(2S)-2-methylbutoxy]benzoate [ACD/IUPAC Name]
4-({4-[(1,4,7,10,13-Pentaoxacyclopentadecan-2-yloxy)carbonyl]phenoxy}carbonyl)phenyl-4-[(2S)-2-methylbutoxy]benzoat [German] [ACD/IUPAC Name]
4-[(2S)-2-Méthylbutoxy]benzoate de 4-({4-[(1,4,7,10,13-pentaoxacyclopentadécan-2-yloxy)carbonyl]phénoxy}carbonyl)phényle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[(2S)-2-methylbutoxy]benzoyl]oxy]-, 4-[(1,4,7,10,13-pentaoxacyclopentadec-2-yloxy)carbonyl]phenyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 793.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 322.5±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 173.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33007.41
ACD/KOC (pH 5.5): 59704.32
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33007.41
ACD/KOC (pH 7.4): 59704.32
Polar Surface Area: 134 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 526.1±5.0 cm3

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