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ScientificNameLabel
Trans–thujone
PHCD compound ID : 2558
Chemical Names :
Trans–thujone
Molecular Formula : C10H16O1
Molecular Weight : 152.120115
More Details :
Names & Synonyms: (1S,4S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one , (1S,4S)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanone , (1S,4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one , (1S,4S)-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-/m0/s1
InChi Key : InChIKey=USMNOWBWPHYOEA-XKSSXDPKSA-N
PubChem ID : 6432452
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.956936
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:
  
297.      Journal:'J Food Sci Technol'      Year:'2015'      Volume:'52'      Page:'4450'      DOI:'10.1007/s13197-014-1353-3'      Title:'Optimization of supercritical fluid extraction of essential oils and fatty acids from flixweed (Descurainia Sophia L.) seed using response surface methodology and central composite design'
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