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ScientificNameLabel
(-)Thujone
PHCD compound ID : 4550
Chemical Names :
(-)Thujone
Molecular Formula : C10H16O1
Molecular Weight : 152.120115
More Details :
Names & Synonyms: (1S,4R,5S)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one , (1S,4R,5S)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanone , (1S,4R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one , (1S,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-WEDXCCLWSA-N
PubChem ID : 12304613
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.152268
Hydrogen bond donor count : 0 Electric dipole moment : 2.819
XLogP : 2.434 VDW volume : 162.957156
Molecular weight : 152.120115 HOMO-LUMO gap : 9.983000
Herb list :
Refrences & Litretures:
  
691.      Journal:'Journal of Essential Oil Bearing Plants'      Year:'2011'      Volume:'14'      Page:'89'      DOI:'10.1080/0972060X.2011.10643905'      Title:'Chemical Composition of Salvia officinalis Essential oil of Libya'
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