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Search term: KMPUNUJGLAPLBV-HYVNUMGLSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 4-[(1R,2R,5R)-5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylphenol | C17H22O3

4-[(1R,2R,5R)-5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylphenol

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID23245568
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

3-Oxabicyclo[3.3.1]non-6-ene-1-methanol, 4-(4-hydroxy-3-methylphenyl)-6-methyl-, (1R,4R,5R)- [ACD/Index Name]
4-[(1R,2R,5R)-5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylphenol [ACD/IUPAC Name]
4-[(1R,2R,5R)-5-(Hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylphenol [German] [ACD/IUPAC Name]
4-[(1R,2R,5R)-5-(Hydroxyméthyl)-8-méthyl-3-oxabicyclo[3.3.1]non-7-én-2-yl]-2-méthylphénol [French] [ACD/IUPAC Name]
4-((1R,2R,5R)-5-Hydroxymethyl-8-methyl-3-oxa-bicyclo[3.3.1]non-7-en-2-yl)-2-methyl-phenol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 419.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 207.8±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.05
ACD/KOC (pH 5.5): 940.52
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.90
ACD/KOC (pH 7.4): 939.06
Polar Surface Area: 50 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 235.2±3.0 cm3

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