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ScientificNameLabel
5,6-epoxy-5,6-dihydro-beta-ionone
PHCD compound ID : 4102
Chemical Names :
5,6-epoxy-5,6-dihydro-beta-ionone
Molecular Formula : C13H22O2
Molecular Weight : 210.16198
More Details :
Names & Synonyms:
Smiles: CC(=O)CC[C@@]12O[C@@]2(C)CCCC1(C)C
InChi : InChI=1S/C13H22O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h5-9H2,1-4H3/t12-,13+/m0/s1
InChi Key : InChIKey=RRMKPABNULXJGR-QWHCGFSZSA-N
PubChem ID :
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.974837
Hydrogen bond donor count : 0 Electric dipole moment : 1.943
XLogP : 2.372 VDW volume : 223.635336
Molecular weight : 210.16198 HOMO-LUMO gap : 10.980000
Herb list :
Refrences & Litretures:
  
568.      Journal:'J. Essent. Oil Res'      Year:'2005'      Volume:'17'      Page:'312'      DOI:''      Title:'Essential Oils in the Leaves of Cocoa (Theobroma cacao L.) Clone UIT1 and NA33'
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