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ScientificNameLabel
Sesquicineole
PHCD compound ID : 1622
Chemical Names :
Sesquicineole
Molecular Formula : C15H26O1
Molecular Weight : 222.198365
More Details :
Names & Synonyms: 2,4-dimethyl-2-(4-methylpent-3-enyl)-3-oxabicyclo[2.2.2]octane
Smiles: CC(=CCC[C@]1(C)O[C@]2(C)CC[C@H]1CC2)C
InChi : InChI=1S/C15H26O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6,13H,5,7-11H2,1-4H3/t13-,14+,15-/m0/s1
InChi Key : InChIKey=BAQRIYKLDIPFQB-ZNMIVQPWSA-N
PubChem ID : 341779
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.109204
Hydrogen bond donor count : 0 Electric dipole moment : 0.917
XLogP : 4.311 VDW volume : 249.437079
Molecular weight : 222.198365 HOMO-LUMO gap : 10.512000
Herb list :
Refrences & Litretures:
  
182.      Journal:'Biochemical Systematics and Ecology'      Year:'2003'      Volume:'31'      Page:'1033'      DOI:'10.1016/S0305-1978(03)00066-8'      Title:'Variability of the essential oils composition of Achillea millefolium ssp. millefolium growing wild in Lithuania'
372.      Journal:'Food and Chemical Toxicology'      Year:'2010'      Volume:'48'      Page:'1026'      DOI:'10.1016/j.fct.2010.01.015'      Title:'Comparative study of chemical composition and antioxidant activity of fresh and dry rhizomes of turmeric (Curcuma longa Linn.)'
562.      Journal:'chemija'      Year:'2008'      Volume:'19'      Page:'25'      DOI:''      Title:'Volatile constituents from aerial parts and roots of Cichorium intybus L. (chicory) grown in Lithuania'
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