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ScientificNameLabel
thymol isobutyrate
PHCD compound ID : 2133
Chemical Names :
thymol isobutyrate
Molecular Formula : C14H20O2
Molecular Weight : 220.14633
More Details :
Names & Synonyms: (2-isopropyl-5-methyl-phenyl) 2-methylpropanoate , 2-methylpropanoic acid (5-methyl-2-propan-2-ylphenyl) ester , (5-methyl-2-propan-2-ylphenyl) 2-methylpropanoate , (5-methyl-2-propan-2-yl-phenyl) 2-methylpropanoate , 2-methylpropionic acid (2-isopropyl-5-methyl-phenyl) ester
Smiles: Cc1ccc(c(c1)OC(=O)C(C)C)C(C)C
InChi : InChI=1S/C14H20O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-10H,1-5H3
InChi Key : InChIKey=HTPVUEJWIFHSCK-UHFFFAOYSA-N
PubChem ID : 228738
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.090303
Hydrogen bond donor count : 0 Electric dipole moment : 1.550
XLogP : 3.224 VDW volume : 234.478403
Molecular weight : 220.14633 HOMO-LUMO gap : 9.373000
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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