ChemSpider 2D Image | (3E)-4-[(1R,2S,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one | C13H20O2

(3E)-4-[(1R,2S,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID29782930

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3E)-4-[(1R,2S,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-on [German] [ACD/IUPAC Name]
(3E)-4-[(1R,2S,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one [ACD/IUPAC Name]
(3E)-4-[(1R,2S,6S)-1,3,3-Triméthyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-butén-2-one [French] [ACD/IUPAC Name]
3-Buten-2-one, 4-[(1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-, (3E)- [ACD/Index Name]
(E)-4-((1R,2S,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
809237-15-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 302.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 123.1±13.9 °C
Index of Refraction: 1.532
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.52
ACD/KOC (pH 5.5): 466.05
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.52
ACD/KOC (pH 7.4): 466.05
Polar Surface Area: 30 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 198.9±3.0 cm3

Click to predict properties on the Chemicalize site


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