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ScientificNameLabel
9-(2-methylbutyryloxy) thymol isobutyrate
PHCD compound ID : 2144
Chemical Names :
9-(2-methylbutyryloxy) thymol isobutyrate
Molecular Formula : C19H28O4
Molecular Weight : 320.198759
More Details :
Names & Synonyms:
Smiles: CC[C@H](C(=O)OC[C@H](c1ccc(cc1OC(=O)C(C)C)C)C)C
InChi : InChI=1S/C19H28O4/c1-7-14(5)19(21)22-11-15(6)16-9-8-13(4)10-17(16)23-18(20)12(2)3/h8-10,12,14-15H,7,11H2,1-6H3/t14-,15-/m1/s1
InChi Key : InChIKey=OWASOGBXIMOONG-HUUCEWRRSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.315062
Hydrogen bond donor count : 0 Electric dipole moment : 3.198
XLogP : 3.525 VDW volume : 335.902321
Molecular weight : 320.198759 HOMO-LUMO gap : 9.387000
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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