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ScientificNameLabel
4-Thujen-2alpha-yl acetate
PHCD compound ID : 5084
Chemical Names :
4-Thujen-2alpha-yl acetate
Molecular Formula : C12H18O2
Molecular Weight : 194.13068
More Details :
Names & Synonyms: (1-isopropyl-4-methyl-2-bicyclo[3.1.0]hex-3-enyl) acetate , acetic acid (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hex-3-enyl) ester , (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hex-3-enyl) acetate , (4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hex-3-enyl) ethanoate , acetic acid (1-isopropyl-4-methyl-2-bicyclo[3.1.0]hex-3-enyl) ester
Smiles: CC(=O)O[C@H]1C=C([C@@H]2[C@]1(C2)C(C)C)C
InChi : InChI=1S/C12H18O2/c1-7(2)12-6-10(12)8(3)5-11(12)14-9(4)13/h5,7,10-11H,6H2,1-4H3/t10-,11+,12+/m1/s1
InChi Key : InChIKey=OIAIPKLZAGWFDB-WOPDTQHZSA-N
PubChem ID : 91746616
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.485466
Hydrogen bond donor count : 0 Electric dipole moment : 2.602
XLogP : 2.676 VDW volume : 203.702893
Molecular weight : 194.13068 HOMO-LUMO gap : 10.144000
Herb list :
Refrences & Litretures:
  
792.      Journal:'Food Sci. Technol. Res'      Year:'7'      Volume:'303'      Page:'2001'      DOI:'10.3136/fstr.7.303'      Title:'Volatile Components of the Essential Oils in Galanga (Alpinia of?cinarum Hance) from Vietnam'
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