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ScientificNameLabel
5-One-1,8-cineole
PHCD compound ID : 897
Chemical Names :
5-One-1,8-cineole
Molecular Formula : C10H16O2
Molecular Weight : 168.11503
More Details :
Names & Synonyms: 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-one
Smiles: O=C1C[C@@H]2CC[C@@]1(C)OC2(C)C
InChi : InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1
InChi Key : InChIKey=CCBAAZXPXFYPBE-OIBJUYFYSA-N
PubChem ID : 112203
Rotatable bond count : 0 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 9.393155
Hydrogen bond donor count : 0 Electric dipole moment : 3.484
XLogP : 1.115 VDW volume : 171.747382
Molecular weight : 168.11503 HOMO-LUMO gap : 10.238000
Herb list :
Refrences & Litretures:
  
74.      Journal:'Food Chemistry'      Year:'1998'      Volume:'63'      Page:'373'      DOI:''      Title:'Study of the composition of the different parts of a Spanish Thymes vulgaris L. plant'
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