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ScientificNameLabel
9-(2-methylbutyryloxy)thymol methyl ether
PHCD compound ID : 2139
Chemical Names :
9-(2-methylbutyryloxy)thymol methyl ether
Molecular Formula : C16H24O3
Molecular Weight : 264.172545
More Details :
Names & Synonyms:
Smiles: CC[C@H](C(=O)OC[C@H](c1ccc(cc1OC)C)C)C
InChi : InChI=1S/C16H24O3/c1-6-12(3)16(17)19-10-13(4)14-8-7-11(2)9-15(14)18-5/h7-9,12-13H,6,10H2,1-5H3/t12-,13-/m1/s1
InChi Key : InChIKey=MABLIUZOCIUVGE-CHWSQXEVSA-N
PubChem ID :
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.889474
Hydrogen bond donor count : 0 Electric dipole moment : 5.416
XLogP : 3.109 VDW volume : 277.860599
Molecular weight : 264.172545 HOMO-LUMO gap : 9.044000
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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