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Alpha-Kessyl acetate
PHCD compound ID : 3336
Chemical Names :
Alpha-Kessyl acetate
Molecular Formula : C17H28O3
Molecular Weight : 280.203845
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1C[C@H]([C@@H]2[C@@H]1[C@]1(C)CC[C@H](C2)C(O1)(C)C)C
InChi : InChI=1S/C17H28O3/c1-10-8-14(19-11(2)18)15-13(10)9-12-6-7-17(15,5)20-16(12,3)4/h10,12-15H,6-9H2,1-5H3/t10-,12-,13-,14-,15+,17+/m1/s1
InChi Key : InChIKey=SXGDMINSYARVTP-ZTUHZDJASA-N
PubChem ID : 101635455
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.404638
Hydrogen bond donor count : 0 Electric dipole moment : 2.827
XLogP : 3.783 VDW volume : 289.253043
Molecular weight : 280.203845 HOMO-LUMO gap : 10.770000
Herb list :
Refrences & Litretures:
  
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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