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ScientificNameLabel
9-isobutyryloxythymol methyl ether
PHCD compound ID : 2137
Chemical Names :
9-isobutyryloxythymol methyl ether
Molecular Formula : C15H22O3
Molecular Weight : 250.156895
More Details :
Names & Synonyms:
Smiles: COc1cc(C)ccc1[C@@H](COC(=O)C(C)C)C
InChi : InChI=1S/C15H22O3/c1-10(2)15(16)18-9-12(4)13-7-6-11(3)8-14(13)17-5/h6-8,10,12H,9H2,1-5H3/t12-/m1/s1
InChi Key : InChIKey=CWXWVMUAYRARRG-GFCCVEGCSA-N
PubChem ID :
Rotatable bond count : 6 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.894717
Hydrogen bond donor count : 0 Electric dipole moment : 5.397
XLogP : 2.54 VDW volume : 260.564615
Molecular weight : 250.156895 HOMO-LUMO gap : 9.038000
Herb list :
Refrences & Litretures:
  
254.      Journal:'Journal of Essential Oil Research'      Year:'2011'      Volume:'23'      Page:'91'      DOI:'10.1080/10412905.2011.9700432'      Title:'Constituents of the Essential Oil from Hairy Roots and Plant Roots of Arnica montana L'
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