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ScientificNameLabel
9-isovaleroxythymol methyl ether
PHCD compound ID : 2140
Chemical Names :
9-isovaleroxythymol methyl ether
Molecular Formula : C16H24O3
Molecular Weight : 264.172545
More Details :
Names & Synonyms:
Smiles: COc1cc(C)ccc1[C@@H](COC(=O)CC(C)C)C
InChi : InChI=1S/C16H24O3/c1-11(2)8-16(17)19-10-13(4)14-7-6-12(3)9-15(14)18-5/h6-7,9,11,13H,8,10H2,1-5H3/t13-/m1/s1
InChi Key : InChIKey=XMXAWENRQCWQQK-CYBMUJFWSA-N
PubChem ID :
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.900162
Hydrogen bond donor count : 0 Electric dipole moment : 5.723
XLogP : 3.324 VDW volume : 277.860599
Molecular weight : 264.172545 HOMO-LUMO gap : 9.048000
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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