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ScientificNameLabel
7-isobutyryloxy-8,9-didehydrothymol isobutyrate
PHCD compound ID : 2143
Chemical Names :
7-isobutyryloxy-8,9-didehydrothymol isobutyrate
Molecular Formula : C18H24O4
Molecular Weight : 304.167459
More Details :
Names & Synonyms:
Smiles: CC(C(=O)OCc1ccc(c(c1)OC(=O)C(C)C)C(=C)C)C
InChi : InChI=1S/C18H24O4/c1-11(2)15-8-7-14(10-21-17(19)12(3)4)9-16(15)22-18(20)13(5)6/h7-9,12-13H,1,10H2,2-6H3
InChi Key : InChIKey=IAKQONLEJBCVBV-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.302011
Hydrogen bond donor count : 0 Electric dipole moment : 4.811
XLogP : 2.938 VDW volume : 315.969878
Molecular weight : 304.167459 HOMO-LUMO gap : 9.282000
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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