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8,9-didehydrothymol isobutyrate
PHCD compound ID : 2132
Chemical Names :
8,9-didehydrothymol isobutyrate
Molecular Formula : C14H18O2
Molecular Weight : 218.13068
More Details :
Names & Synonyms:
Smiles: O=C(C(C)C)Oc1cc(C)ccc1C(=C)C
InChi : InChI=1S/C14H18O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h6-8,10H,1H2,2-5H3
InChi Key : InChIKey=BSAPRZRKFYAPEB-UHFFFAOYSA-N
PubChem ID :
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.145129
Hydrogen bond donor count : 0 Electric dipole moment : 1.768
XLogP : 3.111 VDW volume : 231.841945
Molecular weight : 218.13068 HOMO-LUMO gap : 9.336000
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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