ChemSpider 2D Image | 7-epi-sesquithujene | C15H24

7-epi-sesquithujene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID26606391
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,5S)-2-Methyl-5-[(2R)-6-methyl-5-hepten-2-yl]bicyclo[3.1.0]hex-2-en [German] [ACD/IUPAC Name]
(1S,5S)-2-Methyl-5-[(2R)-6-methyl-5-hepten-2-yl]bicyclo[3.1.0]hex-2-ene [ACD/IUPAC Name]
(1S,5S)-2-Méthyl-5-[(2R)-6-méthyl-5-heptén-2-yl]bicyclo[3.1.0]hex-2-ène [French] [ACD/IUPAC Name]
7-epi-sesquithujene
Bicyclo[3.1.0]hex-2-ene, 5-[(1R)-1,5-dimethyl-4-hexen-1-yl]-2-methyl-, (1S,5S)- [ACD/Index Name]
(+)-7-epi-sesquithujene
(1S,5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-2-ene
sesquithujene

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

CHEBI:63710 [DBID]
  • Miscellaneous
    • Chemical Class:

      A sesquiterpene that consists of (1<stereo>S</stereo>,5<stereo>R</stereo>)-2-methylbicyclo[3.1.0]hex-2-ene having a (2<stereo>R</stereo>)-6-methylhept-5-en-2-yl group attached at position 5. ChEBI CHEBI:63710
      A sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2R)-6-methylhept-5-en-2-yl group attached at position 5. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:63710

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

Density: 0.9±0.1 g/cm3
Boiling Point: 257.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.5±0.8 kJ/mol
Flash Point: 99.4±13.0 °C
Index of Refraction: 1.515
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16421.62
ACD/KOC (pH 5.5): 36222.79
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16421.62
ACD/KOC (pH 7.4): 36222.79
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 221.6±3.0 cm3

Click to predict properties on the Chemicalize site






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