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ScientificNameLabel
alpha-damascenone
PHCD compound ID : 4618
Chemical Names :
alpha-damascenone
Molecular Formula : C13H18O1
Molecular Weight : 190.135765
More Details :
Names & Synonyms: (E)-1-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)but-2-en-1-one , (E)-1-(2,6,6-trimethyl-1-cyclohexa-2,4-dienyl)-2-buten-1-one
Smiles: C/C=C/C(=O)[C@H]1C(=CC=CC1(C)C)C
InChi : InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+/t12-/m1/s1
InChi Key : InChIKey=JGBBQKAJVHEQJM-HOSRBBHYSA-N
PubChem ID : 68473438
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.590112
Hydrogen bond donor count : 0 Electric dipole moment : 3.469
XLogP : 3.039 VDW volume : 219.292192
Molecular weight : 190.135765 HOMO-LUMO gap : 8.633000
Herb list :
Refrences & Litretures:
  
715.      Journal:'Z Naturforsch C'      Year:'2005'      Volume:'60'      Page:'369'      DOI:''      Title:'Chemical Composition of Hips Essential Oils of Some Rosa L. Species'
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