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ScientificNameLabel
(-)-beta-thujone
PHCD compound ID : 4378
Chemical Names :
(-)-beta-thujone
Molecular Formula : C10H16O1
Molecular Weight : 152.120115
More Details :
Names & Synonyms: (1R,4R,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one , (1R,4R,5S)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanone , (1R,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one , (1R,4R,5S)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-3-one
Smiles: O=C1C[C@@]2([C@H]([C@H]1C)C2)C(C)C
InChi : InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m1/s1
InChi Key : InChIKey=USMNOWBWPHYOEA-KHQFGBGNSA-N
PubChem ID : 6553876
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.956907
Hydrogen bond donor count : 0 Electric dipole moment : 2.950
XLogP : 2.434 VDW volume : 162.957156
Molecular weight : 152.120115 HOMO-LUMO gap : 10.913000
Herb list :
Refrences & Litretures:
  
650.      Journal:'Span J Agric Res'      Year:'2014'      Volume:'12'      Page:'1166'      DOI:'10.5424/sjar/2014124-6527'      Title:'Chemical composition and bio-pesticidal values of essential oil isolated from the seed of Heracleum persicum Desf. ex Fischer (Apiaceae)'
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