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ScientificNameLabel
9-isobutyryloxy thymol isobutyrate
PHCD compound ID : 2141
Chemical Names :
9-isobutyryloxy thymol isobutyrate
Molecular Formula : C18H26O4
Molecular Weight : 306.183109
More Details :
Names & Synonyms:
Smiles: Cc1ccc(c(c1)OC(=O)C(C)C)[C@@H](COC(=O)C(C)C)C
InChi : InChI=1S/C18H26O4/c1-11(2)17(19)21-10-14(6)15-8-7-13(5)9-16(15)22-18(20)12(3)4/h7-9,11-12,14H,10H2,1-6H3/t14-/m1/s1
InChi Key : InChIKey=ZQXJXXRHBMIAOU-CQSZACIVSA-N
PubChem ID :
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.343554
Hydrogen bond donor count : 0 Electric dipole moment : 3.757
XLogP : 2.956 VDW volume : 318.606337
Molecular weight : 306.183109 HOMO-LUMO gap : 9.379000
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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