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ScientificNameLabel
Cryptofauronyl acetate
PHCD compound ID : 3341
Chemical Names :
Cryptofauronyl acetate
Molecular Formula : C16H26O3
Molecular Weight : 266.188195
More Details :
Names & Synonyms:
Smiles: CC(=O)O[C@@H]1CC[C@@]2([C@@H]3[C@H]1O[C@H](C2)[C@H](C3)C(C)C)C
InChi : InChI=1S/C16H26O3/c1-9(2)11-7-12-15-13(18-10(3)17)5-6-16(12,4)8-14(11)19-15/h9,11-15H,5-8H2,1-4H3/t11-,12+,13-,14-,15-,16+/m1/s1
InChi Key : InChIKey=IHEPBMIPFUVAAE-GEONZQJFSA-N
PubChem ID : 91747306
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 3 Ionization potential : 9.363235
Hydrogen bond donor count : 0 Electric dipole moment : 3.558
XLogP : 3.766 VDW volume : 271.957058
Molecular weight : 266.188195 HOMO-LUMO gap : 10.575000
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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