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ScientificNameLabel
6-methoxythymol isobutyrate
PHCD compound ID : 2135
Chemical Names :
6-methoxythymol isobutyrate
Molecular Formula : C15H22O3
Molecular Weight : 250.156895
More Details :
Names & Synonyms:
Smiles: COc1cc(C(C)C)c(cc1C)OC(=O)C(C)C
InChi : InChI=1S/C15H22O3/c1-9(2)12-8-13(17-6)11(5)7-14(12)18-15(16)10(3)4/h7-10H,1-6H3
InChi Key : InChIKey=JGJKXXDVWAGEOY-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 8.519836
Hydrogen bond donor count : 0 Electric dipole moment : 1.680
XLogP : 3.042 VDW volume : 260.564615
Molecular weight : 250.156895 HOMO-LUMO gap : 8.803000
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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