ChemSpider 2D Image | (2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-pentanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]heptan-2-ol | C21H36O3

(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-pentanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]heptan-2-ol

  • Molecular FormulaC21H36O3
  • Average mass336.509 Da
  • Monoisotopic mass336.266449 Da
  • ChemSpider ID22872847

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-pentanyl)peroxy]-1-butin-1-yl}bicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
(2S)-1,7,7-Trimethyl-2-{3-methyl-3-[(2-methyl-2-pentanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
(2S)-1,7,7-Triméthyl-2-{3-méthyl-3-[(2-méthyl-2-pentanyl)peroxy]-1-butyn-1-yl}bicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-ol, 2-[3-[(1,1-dimethylbutyl)dioxy]-3-methyl-1-butyn-1-yl]-1,7,7-trimethyl-, (2S)- [ACD/Index Name]
(3S)-4,7,7-trimethyl-3-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]bicyclo[2.2.1]heptan-3-ol
(6S)-1,7,7-TRIMETHYL-6-[3-METHYL-3-(2-METHYLPENTAN-2-YLPEROXY)BUT-1-YNYL]BICYCLO[2.2.1]HEPTAN-6-OL
1212448-83-3 [RN]
MolPort-002-642-269
STOCK5S-44287

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 191.7±25.9 °C
Index of Refraction: 1.504
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12684.68
ACD/KOC (pH 5.5): 30110.36
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12684.67
ACD/KOC (pH 7.4): 30110.32
Polar Surface Area: 39 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 331.8±5.0 cm3

Click to predict properties on the Chemicalize site


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