Skip Navigation Links
ScientificNameLabel
9-isovaleroxythymol isobutyrate
PHCD compound ID : 2145
Chemical Names :
9-isovaleroxythymol isobutyrate
Molecular Formula : C19H28O4
Molecular Weight : 320.198759
More Details :
Names & Synonyms:
Smiles: CC(CC(=O)OC[C@H](c1ccc(cc1OC(=O)C(C)C)C)C)C
InChi : InChI=1S/C19H28O4/c1-12(2)9-18(20)22-11-15(6)16-8-7-14(5)10-17(16)23-19(21)13(3)4/h7-8,10,12-13,15H,9,11H2,1-6H3/t15-/m1/s1
InChi Key : InChIKey=SIGNPZUPUVVMNZ-OAHLLOKOSA-N
PubChem ID :
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.298475
Hydrogen bond donor count : 0 Electric dipole moment : 3.400
XLogP : 3.74 VDW volume : 335.902321
Molecular weight : 320.198759 HOMO-LUMO gap : 9.388000
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'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us