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ScientificNameLabel
Alpha-Irone
PHCD compound ID : 5318
Chemical Names :
Alpha-Irone
Molecular Formula : C14H22O1
Molecular Weight : 206.167065
More Details :
Names & Synonyms: (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one , (E)-4-(2,5,6,6-tetramethyl-1-cyclohex-2-enyl)-3-buten-2-one , (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
Smiles: CC(=O)/C=C/[C@@H]1C(=CC[C@H](C1(C)C)C)C
InChi : InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m1/s1
InChi Key : InChIKey=JZQOJFLIJNRDHK-UULPFXLMSA-N
PubChem ID : 5371002
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.406816
Hydrogen bond donor count : 0 Electric dipole moment : 3.137
XLogP : 4.611 VDW volume : 239.224635
Molecular weight : 206.167065 HOMO-LUMO gap : 9.439000
Herb list :
Refrences & Litretures:
  
861.      Journal:'Arabian Journal of Chemistry'      Year:'2016'      Volume:'9'      Page:'S1190'      DOI:'10.1016/j.arabjc.2012.01.003'      Title:'Variation in essential oil composition of Iris nigricans Dinsm. (Iridaceae) endemic to Jordan at di?erent ?owering stages'
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