ChemSpider 2D Image | (2R)-2-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,4-butanediol | C29H44O5

(2R)-2-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,4-butanediol

  • Molecular FormulaC29H44O5
  • Average mass472.657 Da
  • Monoisotopic mass472.318878 Da
  • ChemSpider ID26636880

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,4-butandiol [German] [ACD/IUPAC Name]
(2R)-2-[4-(3-{4-[(2R)-2-Hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]-1,4-butanediol [ACD/IUPAC Name]
(2R)-2-[4-(3-{4-[(2R)-2-Hydroxy-3,3-diméthylbutoxy]-3-méthylphényl}-3-pentanyl)-2-méthylphénoxy]-1,4-butanediol [French] [ACD/IUPAC Name]
(2r)-2-{4-[3-(4-{[(2r)-2-Hydroxy-3,3-Dimethylbutyl]oxy}-3-Methylphenyl)pentan-3-Yl]-2-Methylphenoxy}butane-1,4-Diol
1,4-Butanediol, 2-[4-[1-ethyl-1-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]propyl]-2-methylphenoxy]-, (2R)- [ACD/Index Name]
YR4

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

Density: 1.1±0.1 g/cm3
Boiling Point: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 321.6±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8512.65
ACD/KOC (pH 5.5): 22632.40
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8512.64
ACD/KOC (pH 7.4): 22632.40
Polar Surface Area: 79 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 441.6±3.0 cm3

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